484
  Mrv0541 02231214432D          

 17 19  0  0  0  0            999 V2000
    5.0992   -1.2518    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2020   -0.3499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702   -0.4268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694    0.8062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5511   -0.4554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5511    1.2518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992   -0.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8136   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846    0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8136    0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2986   -0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2986    0.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 12  2  0  0  0  0
  5 16  1  0  0  0  0
  6 14  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3487

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)

> <INCHI_KEY>
XYLJNLCSTIOKRM-UHFFFAOYSA-N

> <FORMULA>
C11H10BrN5

> <MOLECULAR_WEIGHT>
292.135

> <EXACT_MASS>
291.011957992

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
25.74393406400084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.3715845303333332

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.31635216122091

> <JCHEM_POLAR_SURFACE_AREA>
62.2

> <JCHEM_REFRACTIVITY>
68.4944

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
brimonidine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3487

> <NAME>
Brimonidine

> <CAS>
59803-98-4

> <SYNONYMS>
5-Bromo-6-(2-imidazolin-2-ylamino)quinoxaline; Alphagan; Brimonidina; Brimonidine tartrate; Brimonidinum; Bromoxidine; Mirvaso

> <TYPES>
Organic Compound; Amine; Organobromide; Amide; Bromide Compound; Drug; Adrenergic alpha-Agonist; Antihypertensive Agent; Metabolite; EENT Preparation; Synthetic Compound; Adrenergic alpha-2 Receptor Agonist

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