PUBCHEM-ZINC05224270

MMsINC code: MMs03225276

• Type: Neutral
• Formula: C₅H₄N₄O₄
• SMILES: O=[N+]([O-])c1ccc(nc1)N[N+](=O)[O-]
• InChI: InChI=1/C5H4N4O4/c10-8(11)4-1-2-5(6-3-4)7-9(12)13/h1-3H,(H,6,7)

Potential Energy
Epot(MMFF94)=31.5771 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 184.111 g/mol
• logS: -1.71575
• SlogP: 0.5934
• Reactive groups: 1

Topological Properties

• Globularity: 1.69876e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.0979
• Sterimol/B3: 2.68583
• Sterimol/B4: 4.85385
• Sterimol/L: 11.9969

Surface and Volume Properties

• Accessible surface: 326.649
• Positive charged surface: 129.171
• Negative charged surface: 197.478
• Volume: 134
• Hydrophobic surface: 118.048
• Hydrophilic surface: 208.601

Pharmacophoric Properties

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