PUBCHEM-ZINC04760985

MMsINC code: MMs03167240

• Type: Neutral
• Formula: C₅H₁₂N₂O
• SMILES: O=C(N)C(N)C(C)C
• InChI: InChI=1/C5H12N2O/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H2,7,8)/t4-/m1/s1

Potential Energy
Epot(MMFF94)=24.3654 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.164 g/mol
• logS: -0.29121
• SlogP: -0.545
• Reactive groups: 0

Topological Properties

• Globularity: 0.408551
• Sterimol/B1: 2.10598
• Sterimol/B2: 3.234
• Sterimol/B3: 3.30977
• Sterimol/B4: 4.5366
• Sterimol/L: 8.84103

Surface and Volume Properties

• Accessible surface: 295.187
• Positive charged surface: 210.483
• Negative charged surface: 84.7043
• Volume: 123.5
• Hydrophobic surface: 115.303
• Hydrophilic surface: 179.884

Pharmacophoric Properties

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