MMsINC Database Search


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MMsINC code: MMs02890221

Type: Ionized
Formula: C₁₂H₈NO₂-

SMILES:

O=C([O-])c1ccc(nc1)-c1ccccc1

InChI:

InChI=1/C12H9NO2/c14-12(15)10-6-7-11(13-8-10)9-4-2-1-3-5-9/h1-8H,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1967 kcal/mol

Physical Properties
Molecular Weight: 198.201 g/mol	logS: -2.75177	SlogP: 1.1121	Reactive groups: 0

Topological Properties
Globularity: 0.0139416	Sterimol/B1: 2.41907	Sterimol/B2: 2.42302	Sterimol/B3: 3.56266
Sterimol/B4: 3.68924	Sterimol/L: 13.6444

Surface and Volume Properties
Accessible surface: 395.645	Positive charged surface: 197.696	Negative charged surface: 192.919	Volume: 192.375
Hydrophobic surface: 291.844	Hydrophilic surface: 103.801

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

search links for this molecule:

Parent related molecule:

MMs02890220
PUBCHEM-ZINC02506130