MMsINC Database Search


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MMsINC code: MMs00837180

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

O(Cc1ccccc1)C(=O)Nc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1454 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -2.17355	SlogP: 3.0967	Reactive groups: 0

Topological Properties
Globularity: 0.0463075	Sterimol/B1: 2.82854	Sterimol/B2: 3.52565	Sterimol/B3: 3.58648
Sterimol/B4: 3.70923	Sterimol/L: 16.2383

Surface and Volume Properties
Accessible surface: 468.344	Positive charged surface: 302.095	Negative charged surface: 166.249	Volume: 221.875
Hydrophobic surface: 387.041	Hydrophilic surface: 81.303

Pharmacophoric Properties
Hydrogen bond donors: 1	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.