Mrv2304 09202317142D          

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M  END
> <DATABASE_ID>
DBMET03713

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC=C(C=C1)C1=CC=NC(NC2=CC=C(C=C2)N2CCOCC2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20N4O3/c26-20(27)16-3-1-15(2-4-16)19-9-10-22-21(24-19)23-17-5-7-18(8-6-17)25-11-13-28-14-12-25/h1-10H,11-14H2,(H,26,27)(H,22,23,24)

> <INCHI_KEY>
VYXONEXRZMHYRY-UHFFFAOYSA-N

> <FORMULA>
C21H20N4O3

> <MOLECULAR_WEIGHT>
376.416

> <EXACT_MASS>
376.15354052

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9866575572597651

> <JCHEM_AVERAGE_POLARIZABILITY>
39.65177111317725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-{[4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)benzoic acid

> <JCHEM_LOGP>
3.547340142956479

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.66880450711061

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.944792529033769

> <JCHEM_PKA_STRONGEST_BASIC>
2.579443090339357

> <JCHEM_POLAR_SURFACE_AREA>
87.58

> <JCHEM_REFRACTIVITY>
106.67799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-{[4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03713

> <NAME>
Momelotinib M19 metabolite

> <UNII>
TV28NF837I

$$$$