NCID-ZINC05663589

MMsINC code: MMs02484434

• Type: Neutral
• Formula: C₄H₁₂N₂+2
• SMILES: [NH3+]C\C=C/C[NH3+]
• InChI: InChI=1/C4H10N2/c5-3-1-2-4-6/h1-2H,3-6H2/p+2/b2-1-

Potential Energy
Epot(MMFF94)=2.61254 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 88.154 g/mol
• logS: 0.5697
• SlogP: -1.9736
• Reactive groups: 0

Topological Properties

• Globularity: 0.108813
• Sterimol/B1: 2.451
• Sterimol/B2: 2.53077
• Sterimol/B3: 3.60086
• Sterimol/B4: 3.62515
• Sterimol/L: 9.40577

Surface and Volume Properties

• Accessible surface: 294.199
• Positive charged surface: 268.342
• Negative charged surface: 25.8574
• Volume: 108.625
• Hydrophobic surface: 103.666
• Hydrophilic surface: 190.533

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 2
• 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