Mrv1909 10112217502D          

 16 18  0  0  0  0            999 V2000
   -1.3492    0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742    0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742   -1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731    0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731   -1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  1  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 14 12  2  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17043

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=NCCC2=C1C=C(N2)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)

> <INCHI_KEY>
DKXHSOUZPMHNIZ-UHFFFAOYSA-N

> <FORMULA>
C12H11N3O

> <MOLECULAR_WEIGHT>
213.24

> <EXACT_MASS>
213.090211986

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9187422632264296

> <JCHEM_AVERAGE_POLARIZABILITY>
22.607738331012474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(pyridin-4-yl)-1H,6H,7H-pyrrolo[3,2-c]pyridin-4-ol

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
1.0277926383333336

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.962529709868452

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.981636196488376

> <JCHEM_PKA_STRONGEST_BASIC>
5.236041017594873

> <JCHEM_POLAR_SURFACE_AREA>
61.269999999999996

> <JCHEM_REFRACTIVITY>
61.46789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17043

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PHA-767491

> <SALTS>
PHA-767491 hydrochloride

$$$$