MMsINC Database Search


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

MMsINC code: MMs00446025

Type: Neutral
Formula: C₁₅H₁₁NO

SMILES:

Oc1cc2c(nc1-c1ccccc1)cccc2

InChI:

InChI=1/C15H11NO/c17-14-10-12-8-4-5-9-13(12)16-15(14)11-6-2-1-3-7-11/h1-10,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0069 kcal/mol

Physical Properties
Molecular Weight: 221.259 g/mol	logS: -4.00665	SlogP: 3.6074	Reactive groups: 0

Topological Properties
Globularity: 0.0194911	Sterimol/B1: 2.54689	Sterimol/B2: 2.6307	Sterimol/B3: 3.52858
Sterimol/B4: 4.87096	Sterimol/L: 14.1855

Surface and Volume Properties
Accessible surface: 432.741	Positive charged surface: 229.087	Negative charged surface: 194.091	Volume: 219.25
Hydrophobic surface: 380.312	Hydrophilic surface: 52.429

Pharmacophoric Properties
Hydrogen bond donors: 1	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.