IBS-ZINC01481960

MMsINC code: MMs01771076

• Type: Ionized
• Formula: C₆H₅N₂O₃-
• SMILES: O=C([O-])c1ncc([n+]([O-])c1)C
• InChI: InChI=1/C6H6N2O3/c1-4-2-7-5(6(9)10)3-8(4)11/h2-3H,1H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=27.5969 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 153.117 g/mol
• logS: 0.10195
• SlogP: -1.61308
• Reactive groups: 0

Topological Properties

• Globularity: 0.0194485
• Sterimol/B1: 2.37637
• Sterimol/B2: 2.37794
• Sterimol/B3: 3.72315
• Sterimol/B4: 4.03713
• Sterimol/L: 10.1331

Surface and Volume Properties

• Accessible surface: 311.602
• Positive charged surface: 146.274
• Negative charged surface: 165.328
• Volume: 129.625
• Hydrophobic surface: 168.32
• Hydrophilic surface: 143.282

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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