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MMsINC code: MMs03322964

Type: Neutral
Formula: C₁₁H₈N₂O₄

SMILES:

O=C1c2c(NC=C1C(O)=O)cc(cc2)C(=O)N

InChI:

InChI=1/C11H8N2O4/c12-10(15)5-1-2-6-8(3-5)13-4-7(9(6)14)11(16)17/h1-4H,(H2,12,15)(H,13,14)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5062 kcal/mol

Physical Properties
Molecular Weight: 232.195 g/mol	logS: -2.16521	SlogP: 0.3622	Reactive groups: 1

Topological Properties
Globularity: 8.57562e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.099	Sterimol/B3: 2.89746
Sterimol/B4: 5.17993	Sterimol/L: 13.8453

Surface and Volume Properties
Accessible surface: 399.359	Positive charged surface: 220.269	Negative charged surface: 179.09	Volume: 195.875
Hydrophobic surface: 147.575	Hydrophilic surface: 251.784

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs03322965
PUBCHEM-ZINC05606408