MMsINC Database Search


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

MMsINC code: MMs03853111

Type: Neutral
Formula: C₁₆H₁₁NO

SMILES:

O=Cc1cc(ccc1)-c1cc2c(nc1)cccc2

InChI:

InChI=1/C16H11NO/c18-11-12-4-3-6-13(8-12)15-9-14-5-1-2-7-16(14)17-10-15/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.758 kcal/mol

Physical Properties
Molecular Weight: 233.27 g/mol	logS: -4.40591	SlogP: 3.7143	Reactive groups: 1

Topological Properties
Globularity: 4.70929e-07	Sterimol/B1: 2.09911	Sterimol/B2: 2.10133	Sterimol/B3: 3.55666
Sterimol/B4: 4.86043	Sterimol/L: 15.1986

Surface and Volume Properties
Accessible surface: 452.32	Positive charged surface: 234.531	Negative charged surface: 201.182	Volume: 234.875
Hydrophobic surface: 369.579	Hydrophilic surface: 82.741

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.