NCID-ZINC01605836

MMsINC code: MMs02257984

• Type: Tautomer
• Formula: C₅H₉N
• SMILES: NC(CC)C#C
• InChI: InChI=1/C5H9N/c1-3-5(6)4-2/h1,5H,4,6H2,2H3/t5-/m0/s1

Potential Energy
Epot(MMFF94)=-1.34353 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 83.134 g/mol
• logS: -0.72953
• SlogP: 0.356908
• Reactive groups: 0

Topological Properties

• Globularity: 0.147027
• Sterimol/B1: 2.81348
• Sterimol/B2: 2.90071
• Sterimol/B3: 2.97305
• Sterimol/B4: 4.04525
• Sterimol/L: 9.52312

Surface and Volume Properties

• Accessible surface: 272.864
• Positive charged surface: 162.975
• Negative charged surface: 109.89
• Volume: 104
• Hydrophobic surface: 186.581
• Hydrophilic surface: 86.283

Pharmacophoric Properties

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