NCID-ZINC01605836

MMsINC code: MMs02257983

• Type: Neutral
• Formula: C₅H₁₀N+
• SMILES: [NH3+]C(CC)C#C
• InChI: InChI=1/C5H9N/c1-3-5(6)4-2/h1,5H,4,6H2,2H3/p+1/t5-/m0/s1

Potential Energy
Epot(MMFF94)=-6.0409 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 84.142 g/mol
• logS: -0.70514
• SlogP: -0.359892
• Reactive groups: 0

Topological Properties

• Globularity: 0.141463
• Sterimol/B1: 2.8442
• Sterimol/B2: 2.93999
• Sterimol/B3: 2.94471
• Sterimol/B4: 3.78355
• Sterimol/L: 9.61527

Surface and Volume Properties

• Accessible surface: 282.648
• Positive charged surface: 187.544
• Negative charged surface: 95.1041
• Volume: 108.125
• Hydrophobic surface: 190.622
• Hydrophilic surface: 92.026

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 1
• 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