MMsINC Database Search


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MMsINC code: MMs02658600

Type: Ionized
Formula: C₁₂H₈NO₂-

SMILES:

O=C([O-])c1ccc(cc1)-c1ncccc1

InChI:

InChI=1/C12H9NO2/c14-12(15)10-6-4-9(5-7-10)11-3-1-2-8-13-11/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)=50.4885 kcal/mol

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

Topological Properties
Globularity: 0.0141241	Sterimol/B1: 2.13075	Sterimol/B2: 2.60543	Sterimol/B3: 2.812
Sterimol/B4: 4.69364	Sterimol/L: 13.5633

Surface and Volume Properties
Accessible surface: 394.064	Positive charged surface: 199.871	Negative charged surface: 189.759	Volume: 190.125
Hydrophobic surface: 290.187	Hydrophilic surface: 103.877

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:

MMs02658599
PUBCHEM-ZINC00338742