PUBCHEM-ZINC06486924

MMsINC code: MMs03761744

• Type: Ionized
• Formula: C₃H₅N₂O₄-
• SMILES: O=C([O-])C(N[N+](=O)[O-])C
• InChI: InChI=1/C3H6N2O4/c1-2(3(6)7)4-5(8)9/h2,4H,1H3,(H,6,7)/p-1/t2-/m0/s1

Potential Energy
Epot(MMFF94)=4.95107 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.083 g/mol
• logS: -0.63204
• SlogP: -2.0939
• Reactive groups: 1

Topological Properties

• Globularity: 0.200543
• Sterimol/B1: 2.3334
• Sterimol/B2: 2.54028
• Sterimol/B3: 3.30758
• Sterimol/B4: 5.1573
• Sterimol/L: 9.17946

Surface and Volume Properties

• Accessible surface: 274.087
• Positive charged surface: 106.763
• Negative charged surface: 167.325
• Volume: 101
• Hydrophobic surface: 68.0418
• Hydrophilic surface: 206.0452

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 0
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1