MMsINC Database Search


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

MMsINC code: MMs02553238

Type: Neutral
Formula: C₁₂H₇NO₂

SMILES:

o1c(ccc1C=O)-c1ccccc1C#N

InChI:

InChI=1/C12H7NO2/c13-7-9-3-1-2-4-11(9)12-6-5-10(8-14)15-12/h1-6,8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6356 kcal/mol

Physical Properties
Molecular Weight: 197.193 g/mol	logS: -3.88867	SlogP: 2.63078	Reactive groups: 1

Topological Properties
Globularity: 0.0529114	Sterimol/B1: 2.94553	Sterimol/B2: 3.01772	Sterimol/B3: 3.78924
Sterimol/B4: 4.96483	Sterimol/L: 12.5705

Surface and Volume Properties
Accessible surface: 398.902	Positive charged surface: 207.215	Negative charged surface: 191.687	Volume: 186.625
Hydrophobic surface: 261.819	Hydrophilic surface: 137.083

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.