NCID-ZINC01688364

MMsINC code: MMs02320950

• Type: Neutral
• Formula: C₆H₁₂N₂
• SMILES: N(C(C)C)CCC#N
• InChI: InChI=1/C6H12N2/c1-6(2)8-5-3-4-7/h6,8H,3,5H2,1-2H3

Potential Energy
Epot(MMFF94)=0.807686 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 112.176 g/mol
• logS: -0.27119
• SlogP: 0.898084
• Reactive groups: 0

Topological Properties

• Globularity: 0.108197
• Sterimol/B1: 2.45171
• Sterimol/B2: 2.77356
• Sterimol/B3: 3.07881
• Sterimol/B4: 4.57166
• Sterimol/L: 11.2591

Surface and Volume Properties

• Accessible surface: 328.694
• Positive charged surface: 234.28
• Negative charged surface: 94.4144
• Volume: 132.125
• Hydrophobic surface: 189.47
• Hydrophilic surface: 139.224

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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