MMsINC Database Search


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

MMsINC code: MMs02902175

Type: Neutral
Formula: C₁₂H₈N₂O₂

SMILES:

O=Cc1cc(ncc1)-c1nccc(c1)C=O

InChI:

InChI=1/C12H8N2O2/c15-7-9-1-3-13-11(5-9)12-6-10(8-16)2-4-14-12/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7003 kcal/mol

Physical Properties
Molecular Weight: 212.208 g/mol	logS: -1.2448	SlogP: 1.7686	Reactive groups: 1

Topological Properties
Globularity: 2.23084e-07	Sterimol/B1: 2.09708	Sterimol/B2: 2.09851	Sterimol/B3: 3.41666
Sterimol/B4: 5.64001	Sterimol/L: 14.1288

Surface and Volume Properties
Accessible surface: 409.257	Positive charged surface: 271.848	Negative charged surface: 137.409	Volume: 197.625
Hydrophobic surface: 259.703	Hydrophilic surface: 149.554

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.