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MMsINC code: MMs00916718

Type: Neutral
Formula: C₁₁H₈N₂O₄

SMILES:

O=C1N(NC(=O)C=C1)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C11H8N2O4/c14-9-4-5-10(15)13(12-9)8-3-1-2-7(6-8)11(16)17/h1-6H,(H,12,14)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.206 kcal/mol

Physical Properties
Molecular Weight: 232.195 g/mol	logS: -2.38953	SlogP: 0.3188	Reactive groups: 0

Topological Properties
Globularity: 0.0494234	Sterimol/B1: 2.48739	Sterimol/B2: 2.48962	Sterimol/B3: 3.62253
Sterimol/B4: 6.14204	Sterimol/L: 13.2003

Surface and Volume Properties
Accessible surface: 410.273	Positive charged surface: 207.002	Negative charged surface: 203.271	Volume: 197.375
Hydrophobic surface: 207.142	Hydrophilic surface: 203.131

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00916719
CHEMDIV-ZINC03683874