PUBCHEM-ZINC05965470

MMsINC code: MMs03465647

• Type: Neutral
• Formula: C₃H₆N₂O₄
• SMILES: OC(=O)CN([N+](=O)[O-])C
• InChI: InChI=1/C3H6N2O4/c1-4(5(8)9)2-3(6)7/h2H2,1H3,(H,6,7)

Potential Energy
Epot(MMFF94)=13.3885 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.091 g/mol
• logS: -0.11996
• SlogP: -0.8055
• Reactive groups: 1

Topological Properties

• Globularity: 0.197048
• Sterimol/B1: 2.19315
• Sterimol/B2: 3.04224
• Sterimol/B3: 3.15518
• Sterimol/B4: 5.34647
• Sterimol/L: 9.1484

Surface and Volume Properties

• Accessible surface: 284.069
• Positive charged surface: 162.805
• Negative charged surface: 121.263
• Volume: 105.75
• Hydrophobic surface: 110.667
• Hydrophilic surface: 173.402

Pharmacophoric Properties

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