MMsINC Database Search


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

MMsINC code: MMs00055594

Type: Neutral
Formula: C₁₂H₉NO

SMILES:

O=Cc1cc(ccc1)-c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6819 kcal/mol

Physical Properties
Molecular Weight: 183.21 g/mol	logS: -2.55923	SlogP: 2.5611	Reactive groups: 1

Topological Properties
Globularity: 8.39783e-07	Sterimol/B1: 2.0998	Sterimol/B2: 2.1007	Sterimol/B3: 2.50858
Sterimol/B4: 5.97079	Sterimol/L: 12.203

Surface and Volume Properties
Accessible surface: 379.591	Positive charged surface: 224.577	Negative charged surface: 143.943	Volume: 183.125
Hydrophobic surface: 302.382	Hydrophilic surface: 77.209

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.