ALFAAESAR-ZINC01651847

MMsINC code: MMs00021607

• Type: Neutral
• Formula: C₄H₁₀N₂O
• SMILES: O=C(NCCN)C
• InChI: InChI=1/C4H10N2O/c1-4(7)6-3-2-5/h2-3,5H2,1H3,(H,6,7)

Potential Energy
Epot(MMFF94)=5.06555 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 102.137 g/mol
• logS: 0.53817
• SlogP: -0.9188
• Reactive groups: 0

Topological Properties

• Globularity: 0.0535699
• Sterimol/B1: 2.48001
• Sterimol/B2: 2.53144
• Sterimol/B3: 2.59134
• Sterimol/B4: 3.6786
• Sterimol/L: 10.5093

Surface and Volume Properties

• Accessible surface: 294.314
• Positive charged surface: 223.119
• Negative charged surface: 71.195
• Volume: 108.25
• Hydrophobic surface: 168.758
• Hydrophilic surface: 125.556

Pharmacophoric Properties

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