NCID-ZINC01692681

MMsINC code: MMs02324306

• Type: Ionized
• Formula: C₆H₃N₂O₄-
• SMILES: O=C([O-])c1ccc([N+](=O)[O-])nc1
• InChI: InChI=1/C6H4N2O4/c9-6(10)4-1-2-5(7-3-4)8(11)12/h1-3H,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=42.1281 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 167.1 g/mol
• logS: -1.45808
• SlogP: -0.6467
• Reactive groups: 0

Topological Properties

• Globularity: 2.97368e-08
• Sterimol/B1: 2.09744
• Sterimol/B2: 2.09755
• Sterimol/B3: 2.46322
• Sterimol/B4: 4.79809
• Sterimol/L: 10.5973

Surface and Volume Properties

• Accessible surface: 309.21
• Positive charged surface: 109.067
• Negative charged surface: 200.143
• Volume: 128.625
• Hydrophobic surface: 107.18
• Hydrophilic surface: 202.03

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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