ENAMINE-ZINC04205454

MMsINC code: MMs01533726

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

Potential Energy
Epot(MMFF94)=17.4374 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 102.137 g/mol
• logS: 0.21832
• SlogP: -0.9188
• Reactive groups: 0

Topological Properties

• Globularity: 0.0526937
• Sterimol/B1: 2.42624
• Sterimol/B2: 2.43031
• Sterimol/B3: 2.54587
• Sterimol/B4: 3.57471
• Sterimol/L: 10.6226

Surface and Volume Properties

• Accessible surface: 294.718
• Positive charged surface: 231.747
• Negative charged surface: 62.9708
• Volume: 108.5
• Hydrophobic surface: 152.64
• Hydrophilic surface: 142.078

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