PUBCHEM-ZINC06442619

MMsINC code: MMs03732597

• Type: Neutral
• Formula: C₄H₈N₂O₃
• SMILES: OC(=O)C(N(N=O)C)C
• InChI: InChI=1/C4H8N2O3/c1-3(4(7)8)6(2)5-9/h3H,1-2H3,(H,7,8)/t3-/m1/s1

Potential Energy
Epot(MMFF94)=30.5467 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.119 g/mol
• logS: -0.11388
• SlogP: 0.0727
• Reactive groups: 0

Topological Properties

• Globularity: 0.268298
• Sterimol/B1: 2.28302
• Sterimol/B2: 3.25988
• Sterimol/B3: 3.56889
• Sterimol/B4: 5.10642
• Sterimol/L: 8.79177

Surface and Volume Properties

• Accessible surface: 299.562
• Positive charged surface: 183.701
• Negative charged surface: 115.861
• Volume: 117.5
• Hydrophobic surface: 188.659
• Hydrophilic surface: 110.903

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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