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MMsINC code: MMs01393336

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

OC(=O)c1nccc(NCc2ccccc2)c1

InChI:

InChI=1/C13H12N2O2/c16-13(17)12-8-11(6-7-14-12)15-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4361 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -1.81342	SlogP: 2.6583	Reactive groups: 0

Topological Properties
Globularity: 0.0690235	Sterimol/B1: 3.48931	Sterimol/B2: 3.61697	Sterimol/B3: 3.62108
Sterimol/B4: 5.22434	Sterimol/L: 15.3592

Surface and Volume Properties
Accessible surface: 455.501	Positive charged surface: 276.757	Negative charged surface: 178.745	Volume: 220.875
Hydrophobic surface: 319.025	Hydrophilic surface: 136.476

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules

MMs01393337
ENAMINE-ZINC03356977