PUBCHEM-ZINC05159841

MMsINC code: MMs03215608

• Type: Neutral
• Formula: C₄H₆N₂O₄
• SMILES: OC(=O)CN(N=O)C(=O)C
• InChI: InChI=1/C4H6N2O4/c1-3(7)6(5-10)2-4(8)9/h2H2,1H3,(H,8,9)

Potential Energy
Epot(MMFF94)=16.7869 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.102 g/mol
• logS: -0.19966
• SlogP: -0.3991
• Reactive groups: 0

Topological Properties

• Globularity: 0.14207
• Sterimol/B1: 2.95644
• Sterimol/B2: 2.99341
• Sterimol/B3: 3.29627
• Sterimol/B4: 4.55535
• Sterimol/L: 9.78348

Surface and Volume Properties

• Accessible surface: 301.242
• Positive charged surface: 150.743
• Negative charged surface: 150.499
• Volume: 117
• Hydrophobic surface: 162.197
• Hydrophilic surface: 139.045

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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