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NCID-ZINC01592153

MMsINC code: MMs02246727

Type: Ionized
Formula: C₉H₆NO₂-

SMILES:

O=C([O-])Cc1ccc(cc1)C#N

InChI:

InChI=1/C9H7NO2/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4H,5H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0928 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 160.152 g/mol	logS: -2.02713	SlogP: -0.149346	Reactive groups: 0

Topological Properties
Globularity: 0.0770682	Sterimol/B1: 2.37809	Sterimol/B2: 2.43718	Sterimol/B3: 3.32173
Sterimol/B4: 4.85441	Sterimol/L: 11.5767

Surface and Volume Properties
Accessible surface: 345.632	Positive charged surface: 159.355	Negative charged surface: 186.277	Volume: 151.375
Hydrophobic surface: 180.055	Hydrophilic surface: 165.577

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs02246726
NCID-ZINC01592153