Mrv2304 09122315462D          

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M  END
> <DATABASE_ID>
DB18102

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(NC2=CC=C(I)C=C2F)=C(C(=O)NOCCO)C2=CC=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H16FIN4O3/c1-23-15-11(3-2-6-20-15)14(17(25)22-26-8-7-24)16(23)21-13-5-4-10(19)9-12(13)18/h2-6,9,21,24H,7-8H2,1H3,(H,22,25)

> <INCHI_KEY>
SENAOZROGSYRTD-UHFFFAOYSA-N

> <FORMULA>
C17H16FIN4O3

> <MOLECULAR_WEIGHT>
470.243

> <EXACT_MASS>
470.02511

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.33252256490045

> <JCHEM_AVERAGE_POLARIZABILITY>
39.782048520709445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-1-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

> <JCHEM_LOGP>
3.8816539789999993

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.266749505166961

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.283524013323962

> <JCHEM_PKA_STRONGEST_BASIC>
3.8010046892833946

> <JCHEM_POLAR_SURFACE_AREA>
88.41000000000001

> <JCHEM_REFRACTIVITY>
102.77289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18102

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Nedometinib

> <SYNONYMS>
2-((2-fluoro-4-iodophenyl)amino)-n-(2-hydroxyethoxy)-1-methyl-1h-pyrrolo(2,3-b)pyridine-3-carboxamide

$$$$