MMsINC Database Search


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MMsINC code: MMs00807087

Type: Neutral
Formula: C₁₃H₁₄N₂O₃

SMILES:

O=C1N(C)C(=O)c2c1cc(NC(=O)C(C)C)cc2

InChI:

InChI=1/C13H14N2O3/c1-7(2)11(16)14-8-4-5-9-10(6-8)13(18)15(3)12(9)17/h4-7H,1-3H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8702 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -2.54772	SlogP: 1.5069	Reactive groups: 0

Topological Properties
Globularity: 0.023075	Sterimol/B1: 2.56334	Sterimol/B2: 3.18831	Sterimol/B3: 3.89966
Sterimol/B4: 4.87091	Sterimol/L: 14.7995

Surface and Volume Properties
Accessible surface: 472.983	Positive charged surface: 309.788	Negative charged surface: 163.195	Volume: 230.625
Hydrophobic surface: 311.652	Hydrophilic surface: 161.331

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.