MMsINC Database Search


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MMsINC code: MMs02250886

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

Oc1cc(N)ccc1NC(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8725 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -2.7138	SlogP: 2.2267	Reactive groups: 0

Topological Properties
Globularity: 0.0170139	Sterimol/B1: 2.54169	Sterimol/B2: 2.55822	Sterimol/B3: 3.93077
Sterimol/B4: 4.11033	Sterimol/L: 15.0325

Surface and Volume Properties
Accessible surface: 450.536	Positive charged surface: 265.327	Negative charged surface: 185.209	Volume: 219.125
Hydrophobic surface: 310.069	Hydrophilic surface: 140.467

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.