MMsINC Database Search


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

MMsINC code: MMs02670687

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

O(Cc1ncccc1)c1ccc(cc1)C(=O)N

InChI:

InChI=1/C13H12N2O2/c14-13(16)10-4-6-12(7-5-10)17-9-11-3-1-2-8-15-11/h1-8H,9H2,(H2,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5498 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -2.35006	SlogP: 2.0259	Reactive groups: 0

Topological Properties
Globularity: 0.00366405	Sterimol/B1: 2.37187	Sterimol/B2: 2.37822	Sterimol/B3: 2.96253
Sterimol/B4: 4.70043	Sterimol/L: 15.9166

Surface and Volume Properties
Accessible surface: 453.609	Positive charged surface: 279.415	Negative charged surface: 174.193	Volume: 221.125
Hydrophobic surface: 329.675	Hydrophilic surface: 123.934

Pharmacophoric Properties
Hydrogen bond donors: 1	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.