PUBCHEM-ZINC06001515

MMsINC code: MMs03484145

• Type: Neutral
• Formula: C₅H₉N
• SMILES: NC(CC)C#C
• InChI: InChI=1/C5H9N/c1-3-5(6)4-2/h1,5H,4,6H2,2H3/t5-/m1/s1

Potential Energy
Epot(MMFF94)=-3.27184 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: 0.149528
• Sterimol/B1: 2.8943
• Sterimol/B2: 2.90659
• Sterimol/B3: 2.97477
• Sterimol/B4: 3.81545
• Sterimol/L: 9.53803

Surface and Volume Properties

• Accessible surface: 275.992
• Positive charged surface: 172.91
• Negative charged surface: 103.082
• Volume: 104.125
• Hydrophobic surface: 189.069
• Hydrophilic surface: 86.923

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