PUBCHEM-ZINC05698935

MMsINC code: MMs03352279

• Type: Neutral
• Formula: C₅H₁₀N₂O₃
• SMILES: OC(=O)CCCN(N=O)C
• InChI: InChI=1/C5H10N2O3/c1-7(6-10)4-2-3-5(8)9/h2-4H2,1H3,(H,8,9)

Potential Energy
Epot(MMFF94)=13.0203 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.146 g/mol
• logS: 0.12964
• SlogP: 0.4644
• Reactive groups: 0

Topological Properties

• Globularity: 0.114839
• Sterimol/B1: 2.38279
• Sterimol/B2: 2.57404
• Sterimol/B3: 3.76174
• Sterimol/B4: 4.153
• Sterimol/L: 11.4685

Surface and Volume Properties

• Accessible surface: 333.231
• Positive charged surface: 214.465
• Negative charged surface: 118.767
• Volume: 133.75
• Hydrophobic surface: 234.124
• Hydrophilic surface: 99.107

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