MMsINC Database Search


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MMsINC code: MMs00178097

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

o1nc(cc1-c1ccccc1)C(=O)NC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7695 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -3.37988	SlogP: 2.4798	Reactive groups: 0

Topological Properties
Globularity: 0.025374	Sterimol/B1: 2.44594	Sterimol/B2: 2.88732	Sterimol/B3: 4.02549
Sterimol/B4: 4.56391	Sterimol/L: 16.1885

Surface and Volume Properties
Accessible surface: 473.497	Positive charged surface: 271.317	Negative charged surface: 202.18	Volume: 226.25
Hydrophobic surface: 354.84	Hydrophilic surface: 118.657

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.