MMsINC Database Search


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MMsINC code: MMs00847633

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

Oc1ccc(NC(=O)c2cc(N)ccc2)cc1

InChI:

InChI=1/C13H12N2O2/c14-10-3-1-2-9(8-10)13(17)15-11-4-6-12(16)7-5-11/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)=68.3707 kcal/mol

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

Topological Properties
Globularity: 0.0133556	Sterimol/B1: 2.23781	Sterimol/B2: 2.50811	Sterimol/B3: 2.97091
Sterimol/B4: 5.47671	Sterimol/L: 15.1105

Surface and Volume Properties
Accessible surface: 441.426	Positive charged surface: 260.915	Negative charged surface: 180.511	Volume: 218
Hydrophobic surface: 293.963	Hydrophilic surface: 147.463

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.