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MMsINC code: MMs03725120

Type: Neutral
Formula: C₁₃H₁₂N₂O₄

SMILES:

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

InChI:

InChI=1/C13H12N2O4/c1-7(13(18)19)15-12(17)11(16)9-6-14-10-5-3-2-4-8(9)10/h2-7,14H,1H3,(H,15,17)(H,18,19)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7104 kcal/mol

Physical Properties
Molecular Weight: 260.249 g/mol	logS: -2.47531	SlogP: 0.9399	Reactive groups: 0

Topological Properties
Globularity: 0.0297241	Sterimol/B1: 2.19709	Sterimol/B2: 3.47549	Sterimol/B3: 3.8403
Sterimol/B4: 4.85308	Sterimol/L: 15.9139

Surface and Volume Properties
Accessible surface: 474.45	Positive charged surface: 258.323	Negative charged surface: 209.063	Volume: 232.5
Hydrophobic surface: 249.03	Hydrophilic surface: 225.42

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03725121
PUBCHEM-ZINC06425619