MMsINC Database Search


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

MMsINC code: MMs02827225

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

O(c1ccc(NC(=O)N)cc1)c1ccccc1

InChI:

InChI=1/C13H12N2O2/c14-13(16)15-10-6-8-12(9-7-10)17-11-4-2-1-3-5-11/h1-9H,(H3,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8232 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -3.31689	SlogP: 2.9695	Reactive groups: 0

Topological Properties
Globularity: 0.0650433	Sterimol/B1: 2.40378	Sterimol/B2: 2.68696	Sterimol/B3: 3.91013
Sterimol/B4: 5.16996	Sterimol/L: 15.1372

Surface and Volume Properties
Accessible surface: 444.785	Positive charged surface: 266.847	Negative charged surface: 177.938	Volume: 219.375
Hydrophobic surface: 319.656	Hydrophilic surface: 125.129

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.