PUBCHEM-ZINC05828346

MMsINC code: MMs03403863

• Type: Neutral
• Formula: C₅H₁₀N₂O₂
• SMILES: O=C(N)CCC(N)C=O
• InChI: InChI=1/C5H10N2O2/c6-4(3-8)1-2-5(7)9/h3-4H,1-2,6H2,(H2,7,9)/t4-/m0/s1

Potential Energy
Epot(MMFF94)=12.8039 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.147 g/mol
• logS: 0.3233
• SlogP: -1.2219
• Reactive groups: 1

Topological Properties

• Globularity: 0.0942343
• Sterimol/B1: 2.5672
• Sterimol/B2: 2.67274
• Sterimol/B3: 3.04425
• Sterimol/B4: 3.96814
• Sterimol/L: 10.8954

Surface and Volume Properties

• Accessible surface: 314.434
• Positive charged surface: 227.151
• Negative charged surface: 87.2833
• Volume: 123.125
• Hydrophobic surface: 95.6205
• Hydrophilic surface: 218.8135

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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