MMsINC Database Search


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MMsINC code: MMs01006363

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

o1nc(cc1C(=O)NC(C)c1ccccc1)C

InChI:

InChI=1/C13H14N2O2/c1-9-8-12(17-15-9)13(16)14-10(2)11-6-4-3-5-7-11/h3-8,10H,1-2H3,(H,14,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3964 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -2.73878	SlogP: 2.56952	Reactive groups: 0

Topological Properties
Globularity: 0.0634407	Sterimol/B1: 3.06264	Sterimol/B2: 3.4368	Sterimol/B3: 3.83865
Sterimol/B4: 4.92834	Sterimol/L: 14.8505

Surface and Volume Properties
Accessible surface: 467.05	Positive charged surface: 261.317	Negative charged surface: 205.734	Volume: 227.375
Hydrophobic surface: 382.867	Hydrophilic surface: 84.183

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.