MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00006602

Type: Neutral
Formula: C₁₂H₉NO

SMILES:

O=C(c1ccccc1)c1ncccc1

InChI:

InChI=1/C12H9NO/c14-12(10-6-2-1-3-7-10)11-8-4-5-9-13-11/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0156 kcal/mol

Physical Properties
Molecular Weight: 183.21 g/mol	logS: -2.35247	SlogP: 2.3126	Reactive groups: 0

Topological Properties
Globularity: 0.00175664	Sterimol/B1: 2.20255	Sterimol/B2: 2.26494	Sterimol/B3: 3.26261
Sterimol/B4: 5.05405	Sterimol/L: 12.2286

Surface and Volume Properties
Accessible surface: 380.111	Positive charged surface: 211.693	Negative charged surface: 168.417	Volume: 183
Hydrophobic surface: 335.759	Hydrophilic surface: 44.352

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

Ions/Tautomers related molecules: no related molecules available.