MMsINC Database Search


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MMsINC code: MMs00487372

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

Oc1ccccc1C(=O)NCc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2764 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -1.67882	SlogP: 1.9836	Reactive groups: 0

Topological Properties
Globularity: 0.060161	Sterimol/B1: 2.5524	Sterimol/B2: 3.56678	Sterimol/B3: 3.643
Sterimol/B4: 6.0075	Sterimol/L: 14.3296

Surface and Volume Properties
Accessible surface: 456.238	Positive charged surface: 293.173	Negative charged surface: 163.066	Volume: 219
Hydrophobic surface: 356.953	Hydrophilic surface: 99.285

Pharmacophoric Properties
Hydrogen bond donors: 2	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.