ASINEX-ZINC02556443

MMsINC code: MMs00274752

• Type: Neutral
• Formula: C₆H₁₀N+
• SMILES: [NH2+](CC=C)CC#C
• InChI: InChI=1/C6H9N/c1-3-5-7-6-4-2/h1,4,7H,2,5-6H2/p+1

Potential Energy
Epot(MMFF94)=-8.98834 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 96.153 g/mol
• logS: -0.74797
• SlogP: -0.630992
• Reactive groups: 0

Topological Properties

• Globularity: 0.10206
• Sterimol/B1: 2.4427
• Sterimol/B2: 2.51114
• Sterimol/B3: 3.39757
• Sterimol/B4: 3.563
• Sterimol/L: 11.3208

Surface and Volume Properties

• Accessible surface: 313.441
• Positive charged surface: 191.281
• Negative charged surface: 122.16
• Volume: 123.5
• Hydrophobic surface: 206.317
• Hydrophilic surface: 107.124

Pharmacophoric Properties

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