MMsINC Database Search


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

MMsINC code: MMs02131439

Type: Neutral
Formula: C₁₄H₁₀N₂O₂

SMILES:

O=C1N(Cc2ccncc2)C(=O)c2c1cccc2

InChI:

InChI=1/C14H10N2O2/c17-13-11-3-1-2-4-12(11)14(18)16(13)9-10-5-7-15-8-6-10/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4604 kcal/mol

Physical Properties
Molecular Weight: 238.246 g/mol	logS: -2.44449	SlogP: 2.1442	Reactive groups: 0

Topological Properties
Globularity: 0.114758	Sterimol/B1: 2.78487	Sterimol/B2: 3.30699	Sterimol/B3: 4.36003
Sterimol/B4: 4.68849	Sterimol/L: 12.6367

Surface and Volume Properties
Accessible surface: 443.521	Positive charged surface: 271.941	Negative charged surface: 171.58	Volume: 223
Hydrophobic surface: 350.251	Hydrophilic surface: 93.27

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.