PUBCHEM-ZINC02490394

MMsINC code: MMs02889346

• Type: Neutral
• Formula: C₅H₁₂N₂O₂
• SMILES: O(C(=O)C(N)CN)CC
• InChI: InChI=1/C5H12N2O2/c1-2-9-5(8)4(7)3-6/h4H,2-3,6-7H2,1H3/t4-/m0/s1

Potential Energy
Epot(MMFF94)=30.7964 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.163 g/mol
• logS: 0.29136
• SlogP: -1.1645
• Reactive groups: 0

Topological Properties

• Globularity: 0.0757402
• Sterimol/B1: 2.67295
• Sterimol/B2: 2.78168
• Sterimol/B3: 3.12786
• Sterimol/B4: 4.16756
• Sterimol/L: 11.2102

Surface and Volume Properties

• Accessible surface: 338.572
• Positive charged surface: 264.974
• Negative charged surface: 73.5977
• Volume: 133
• Hydrophobic surface: 167.172
• Hydrophilic surface: 171.4

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