Mrv0541 02231217082D          

 11 12  0  0  0  0            999 V2000
   -0.1712   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  7  9  4  0  0  0  0
  9 10  4  0  0  0  0
  4 10  4  0  0  0  0
 10 11  4  0  0  0  0
  2 11  4  0  0  0  0
M  END
> <DATABASE_ID>
DB03729

> <DATABASE_NAME>
drugbank

> <SMILES>
Nc1nc2ccc(O)cc2n1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.585956611371625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
148.051086829

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H6N3O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-1,3-benzodiazol-5-ol

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
1.0283333076666663

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MASS>
148.142

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.514399473011338

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.057642545672358

> <JCHEM_PKA_STRONGEST_BASIC>
1.9002355901757997

> <JCHEM_POLAR_SURFACE_AREA>
72.03

> <JCHEM_REFRACTIVITY>
40.7128

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-1,3-benzodiazol-5-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03729

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-5-Hydroxy-Benzimidazole

$$$$