PUBCHEM-ZINC05965449

MMsINC code: MMs03465625

• Type: Neutral
• Formula: C₇H₉N
• SMILES: N(CC#C)(CC#C)C
• InChI: InChI=1/C7H9N/c1-4-6-8(3)7-5-2/h1-2H,6-7H2,3H3

Potential Energy
Epot(MMFF94)=13.0903 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 107.156 g/mol
• logS: -1.32573
• SlogP: 0.184616
• Reactive groups: 0

Topological Properties

• Globularity: 0.137593
• Sterimol/B1: 2.09007
• Sterimol/B2: 2.54057
• Sterimol/B3: 3.51174
• Sterimol/B4: 4.4474
• Sterimol/L: 11.3099

Surface and Volume Properties

• Accessible surface: 319.884
• Positive charged surface: 176.018
• Negative charged surface: 143.866
• Volume: 132.25
• Hydrophobic surface: 269.223
• Hydrophilic surface: 50.661

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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