MAYBRIDGE-ZINC02557575

MMsINC code: MMs02159657

• Type: Neutral
• Formula: C₆H₉N
• SMILES: N#CCC=C(C)C
• InChI: InChI=1/C6H9N/c1-6(2)4-3-5-7/h4H,3H2,1-2H3

Potential Energy
Epot(MMFF94)=19.4011 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 95.145 g/mol
• logS: -1.32031
• SlogP: 1.86628
• Reactive groups: 0

Topological Properties

• Globularity: 0.142236
• Sterimol/B1: 1.969
• Sterimol/B2: 3.0283
• Sterimol/B3: 3.06817
• Sterimol/B4: 4.76823
• Sterimol/L: 9.56344

Surface and Volume Properties

• Accessible surface: 294.099
• Positive charged surface: 184.857
• Negative charged surface: 109.242
• Volume: 114.375
• Hydrophobic surface: 197.259
• Hydrophilic surface: 96.84

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