NCID-ZINC05493099

MMsINC code: MMs02466537

• Type: Ionized
• Formula: C₂H₃N₂O₄-
• SMILES: O=C([O-])CN(O)N=O
• InChI: InChI=1/C2H4N2O4/c5-2(6)1-4(8)3-7/h8H,1H2,(H,5,6)/p-1

Potential Energy
Epot(MMFF94)=9.56733 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 119.056 g/mol
• logS: 0.22507
• SlogP: -1.8911
• Reactive groups: 0

Topological Properties

• Globularity: 0.270074
• Sterimol/B1: 2.51721
• Sterimol/B2: 2.52957
• Sterimol/B3: 3.32146
• Sterimol/B4: 3.98001
• Sterimol/L: 8.5407

Surface and Volume Properties

• Accessible surface: 244.974
• Positive charged surface: 79.2461
• Negative charged surface: 165.727
• Volume: 82.5
• Hydrophobic surface: 125.553
• Hydrophilic surface: 119.421

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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