MMsINC Database Search


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MMsINC code: MMs00764063

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

O=C(C(=O)NC(C)C)c1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0214 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -2.80668	SlogP: 1.8752	Reactive groups: 0

Topological Properties
Globularity: 0.0323227	Sterimol/B1: 2.46697	Sterimol/B2: 3.26457	Sterimol/B3: 4.08086
Sterimol/B4: 5.06947	Sterimol/L: 15.1651

Surface and Volume Properties
Accessible surface: 462.695	Positive charged surface: 269.086	Negative charged surface: 187.362	Volume: 224.625
Hydrophobic surface: 304.937	Hydrophilic surface: 157.758

Pharmacophoric Properties
Hydrogen bond donors: 2	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.