MMsINC Database Search


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MMsINC code: MMs00119148

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

O(CC(=O)Nc1ccncc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.611 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -2.17355	SlogP: 2.0991	Reactive groups: 0

Topological Properties
Globularity: 0.014426	Sterimol/B1: 2.51945	Sterimol/B2: 2.55472	Sterimol/B3: 3.46586
Sterimol/B4: 4.11981	Sterimol/L: 15.859

Surface and Volume Properties
Accessible surface: 464.268	Positive charged surface: 302.153	Negative charged surface: 162.115	Volume: 220.375
Hydrophobic surface: 392.608	Hydrophilic surface: 71.66

Pharmacophoric Properties
Hydrogen bond donors: 1	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.