MMsINC Database Search


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MMsINC code: MMs03151247

Type: Neutral
Formula: C₁₃H₁₄N₂O₃

SMILES:

O=C1c2c(N(CC(=O)NC(C)C)C1=O)cccc2

InChI:

InChI=1/C13H14N2O3/c1-8(2)14-11(16)7-15-10-6-4-3-5-9(10)12(17)13(15)18/h3-6,8H,7H2,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5122 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -2.76172	SlogP: 0.7405	Reactive groups: 0

Topological Properties
Globularity: 0.0751996	Sterimol/B1: 2.2712	Sterimol/B2: 3.89845	Sterimol/B3: 4.35052
Sterimol/B4: 5.61387	Sterimol/L: 13.448

Surface and Volume Properties
Accessible surface: 473.79	Positive charged surface: 280.36	Negative charged surface: 193.43	Volume: 232
Hydrophobic surface: 297.799	Hydrophilic surface: 175.991

Pharmacophoric Properties
Hydrogen bond donors: 1	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.