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MMsINC code: MMs00586020

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

Oc1ccccc1C(=O)Nc1ncc(cc1)C

InChI:

InChI=1/C13H12N2O2/c1-9-6-7-12(14-8-9)15-13(17)10-4-2-3-5-11(10)16/h2-8,16H,1H3,(H,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9531 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -2.20651	SlogP: 2.34792	Reactive groups: 0

Topological Properties
Globularity: 0.00581093	Sterimol/B1: 2.16319	Sterimol/B2: 2.49807	Sterimol/B3: 3.79897
Sterimol/B4: 4.40591	Sterimol/L: 15.1182

Surface and Volume Properties
Accessible surface: 455.305	Positive charged surface: 283.454	Negative charged surface: 171.851	Volume: 219.875
Hydrophobic surface: 363.237	Hydrophilic surface: 92.068

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.