Mrv0541 02241213272D          

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    2.7323   -0.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205   -2.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2351   -0.9779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169   -1.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB07474

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(=CC2=C1N=C(N2)C1=C(NCC2=NC=CC=C2)C=CNC1=O)N1C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H19N7O/c1-14-10-16(29-9-8-23-13-29)11-18-20(14)28-21(27-18)19-17(5-7-25-22(19)30)26-12-15-4-2-3-6-24-15/h2-11,13H,12H2,1H3,(H,27,28)(H2,25,26,30)

> <INCHI_KEY>
GLTRPHMPCVLOJS-UHFFFAOYSA-N

> <FORMULA>
C22H19N7O

> <MOLECULAR_WEIGHT>
397.4326

> <EXACT_MASS>
397.165108265

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.09136305587108083

> <JCHEM_AVERAGE_POLARIZABILITY>
42.73430154244941

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[6-(1H-imidazol-1-yl)-4-methyl-1H-1,3-benzodiazol-2-yl]-4-{[(pyridin-2-yl)methyl]amino}-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.6099971453333333

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.11823697107677

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.96988979675783

> <JCHEM_PKA_STRONGEST_BASIC>
6.054286717330199

> <JCHEM_POLAR_SURFACE_AREA>
100.52

> <JCHEM_REFRACTIVITY>
124.1326

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07474

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[5-(1H-IMIDAZOL-1-YL)-7-METHYL-1H-BENZIMIDAZOL-2-YL]-4-[(PYRIDIN-2-YLMETHYL)AMINO]PYRIDIN-2(1H)-ONE

$$$$