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NCID-ZINC05012706

MMsINC code: MMs02428117

Type: Tautomer
Formula: C₉H₉NO₂

SMILES:

O=C(\C=C(/O)\c1cccnc1)C

InChI:

InChI=1/C9H9NO2/c1-7(11)5-9(12)8-3-2-4-10-6-8/h2-6,12H,1H3/b9-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3565 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 163.176 g/mol	logS: -0.61891	SlogP: 1.5695	Reactive groups: 1

Topological Properties
Globularity: 0.00941966	Sterimol/B1: 2.37461	Sterimol/B2: 2.37578	Sterimol/B3: 3.18807
Sterimol/B4: 4.30883	Sterimol/L: 11.955

Surface and Volume Properties
Accessible surface: 354.88	Positive charged surface: 225.549	Negative charged surface: 129.331	Volume: 159.125
Hydrophobic surface: 270.861	Hydrophilic surface: 84.019

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02428115
NCID-ZINC05012706