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MMsINC code: MMs00823378

Type: Ionized
Formula: C₉H₇N₂O₄-

SMILES:

O=C([O-])c1ccccc1NC(=O)\C=N/O

InChI:

InChI=1/C9H8N2O4/c12-8(5-10-15)11-7-4-2-1-3-6(7)9(13)14/h1-5,15H,(H,11,12)(H,13,14)/p-1/b10-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8826 kcal/mol

Physical Properties
Molecular Weight: 207.165 g/mol	logS: -1.66459	SlogP: -0.5514	Reactive groups: 0

Topological Properties
Globularity: 0.0757672	Sterimol/B1: 3.14702	Sterimol/B2: 3.45188	Sterimol/B3: 3.5841
Sterimol/B4: 5.70914	Sterimol/L: 11.773

Surface and Volume Properties
Accessible surface: 387.458	Positive charged surface: 186.498	Negative charged surface: 200.96	Volume: 175.75
Hydrophobic surface: 176.773	Hydrophilic surface: 210.685

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00823377
CHEMBRIDGE-ZINC04991767