Mrv2304 09202317312D          

 29 31  0  0  0  0            999 V2000
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 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03718

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCNC1=CC=C(NC2=NC(=CC=N2)C2=CC=C(C=C2)C(=O)NCC#N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20N6O2/c22-10-12-24-20(29)16-3-1-15(2-4-16)19-9-11-25-21(27-19)26-18-7-5-17(6-8-18)23-13-14-28/h1-9,11,23,28H,12-14H2,(H,24,29)(H,25,26,27)

> <INCHI_KEY>
OSFDLPGCGJPSGU-UHFFFAOYSA-N

> <FORMULA>
C21H20N6O2

> <MOLECULAR_WEIGHT>
388.431

> <EXACT_MASS>
388.164773908

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.3680955084971638

> <JCHEM_AVERAGE_POLARIZABILITY>
41.88170831238463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(cyanomethyl)-4-[2-({4-[(2-hydroxyethyl)amino]phenyl}amino)pyrimidin-4-yl]benzamide

> <JCHEM_LOGP>
1.5944475913333338

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.765398115973966

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.019036527264149

> <JCHEM_PKA_STRONGEST_BASIC>
5.625162111887902

> <JCHEM_POLAR_SURFACE_AREA>
122.96

> <JCHEM_REFRACTIVITY>
111.44379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-(cyanomethyl)-4-[2-({4-[(2-hydroxyethyl)amino]phenyl}amino)pyrimidin-4-yl]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03718

> <NAME>
Momelotinib M16 metabolite

> <UNII>
SZ42NX7H5A

$$$$