MMsINC Database Search


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MMsINC code: MMs00849177

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

Oc1ccc(cc1)C(=O)NCc1ncccc1

InChI:

InChI=1/C13H12N2O2/c16-12-6-4-10(5-7-12)13(17)15-9-11-3-1-2-8-14-11/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)=49.1891 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -1.83174	SlogP: 1.9836	Reactive groups: 0

Topological Properties
Globularity: 0.0562242	Sterimol/B1: 2.41188	Sterimol/B2: 3.52759	Sterimol/B3: 4.80713
Sterimol/B4: 4.91399	Sterimol/L: 14.5948

Surface and Volume Properties
Accessible surface: 463.452	Positive charged surface: 282.971	Negative charged surface: 180.481	Volume: 220.75
Hydrophobic surface: 351.047	Hydrophilic surface: 112.405

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.