MMsINC Database Search


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MMsINC code: MMs02159826

Type: Ionized
Formula: C₁₂H₈NO₂-

SMILES:

O=C([O-])c1cc(ccc1)-c1cccnc1

InChI:

InChI=1/C12H9NO2/c14-12(15)10-4-1-3-9(7-10)11-5-2-6-13-8-11/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)=50.9721 kcal/mol

Physical Properties
Molecular Weight: 198.201 g/mol	logS: -2.78297	SlogP: 1.1121	Reactive groups: 0

Topological Properties
Globularity: 0.0486646	Sterimol/B1: 2.4905	Sterimol/B2: 2.50941	Sterimol/B3: 3.0929
Sterimol/B4: 6.38805	Sterimol/L: 13.0307

Surface and Volume Properties
Accessible surface: 392.285	Positive charged surface: 206.761	Negative charged surface: 180.264	Volume: 186.875
Hydrophobic surface: 284.167	Hydrophilic surface: 108.118

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:

MMs02159825
MAYBRIDGE-ZINC02581037