MMsINC Database Search


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MMsINC code: MMs00454179

Type: Neutral
Formula: C₁₃H₁₄N₂O₄

SMILES:

O(C(=O)N(C)C)C1=CC(=O)Nc2c1ccc(OC)c2

InChI:

InChI=1/C13H14N2O4/c1-15(2)13(17)19-11-7-12(16)14-10-6-8(18-3)4-5-9(10)11/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)=50.7775 kcal/mol

Physical Properties
Molecular Weight: 262.265 g/mol	logS: -2.38299	SlogP: 1.6864	Reactive groups: 0

Topological Properties
Globularity: 0.0730399	Sterimol/B1: 2.10877	Sterimol/B2: 2.89321	Sterimol/B3: 4.6068
Sterimol/B4: 8.17024	Sterimol/L: 13.0494

Surface and Volume Properties
Accessible surface: 486.336	Positive charged surface: 358.32	Negative charged surface: 128.016	Volume: 239.375
Hydrophobic surface: 374.328	Hydrophilic surface: 112.008

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.