MMsINC Database Search


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MMsINC code: MMs00042331

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

Oc1ccccc1C(=O)Nc1ccc(N)cc1

InChI:

InChI=1/C13H12N2O2/c14-9-5-7-10(8-6-9)15-13(17)11-3-1-2-4-12(11)16/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)=78.2232 kcal/mol

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

Topological Properties
Globularity: 0.0122872	Sterimol/B1: 2.32095	Sterimol/B2: 2.47347	Sterimol/B3: 2.71356
Sterimol/B4: 5.68294	Sterimol/L: 15.0145

Surface and Volume Properties
Accessible surface: 444.374	Positive charged surface: 266.189	Negative charged surface: 178.185	Volume: 217.375
Hydrophobic surface: 309.939	Hydrophilic surface: 134.435

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.