MMsINC Database Search


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MMsINC code: MMs02159702

Type: Ionized
Formula: C₁₂H₈NO₂-

SMILES:

O=C([O-])c1cc(ccc1)-c1ncccc1

InChI:

InChI=1/C12H9NO2/c14-12(15)10-5-3-4-9(8-10)11-6-1-2-7-13-11/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)=50.926 kcal/mol

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

Topological Properties
Globularity: 0.0277465	Sterimol/B1: 2.10278	Sterimol/B2: 3.13954	Sterimol/B3: 3.62489
Sterimol/B4: 5.29986	Sterimol/L: 13.0171

Surface and Volume Properties
Accessible surface: 394.188	Positive charged surface: 197.196	Negative charged surface: 192.399	Volume: 189.125
Hydrophobic surface: 291.096	Hydrophilic surface: 103.092

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:

MMs02159701
MAYBRIDGE-ZINC02563821