PUBCHEM-ZINC05845502

MMsINC code: MMs03413339

• Type: Neutral
• Formula: C₄H₈N₂O₃
• SMILES: OC(=O)CN(N=O)CC
• InChI: InChI=1/C4H8N2O3/c1-2-6(5-9)3-4(7)8/h2-3H2,1H3,(H,7,8)

Potential Energy
Epot(MMFF94)=21.6885 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.119 g/mol
• logS: -0.11388
• SlogP: 0.0743
• Reactive groups: 0

Topological Properties

• Globularity: 0.175932
• Sterimol/B1: 2.37086
• Sterimol/B2: 2.55208
• Sterimol/B3: 3.44289
• Sterimol/B4: 4.79477
• Sterimol/L: 9.80955

Surface and Volume Properties

• Accessible surface: 299.574
• Positive charged surface: 171.898
• Negative charged surface: 127.676
• Volume: 117.875
• Hydrophobic surface: 182.843
• Hydrophilic surface: 116.731

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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