NCID-ZINC01672501

MMsINC code: MMs02308546

• Type: Neutral
• Formula: C₅H₁₀N₂
• SMILES: N(CC(C#N)C)C
• InChI: InChI=1/C5H10N2/c1-5(3-6)4-7-2/h5,7H,4H2,1-2H3/t5-/m0/s1

Potential Energy
Epot(MMFF94)=7.6376 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 98.149 g/mol
• logS: 0.18146
• SlogP: 0.365484
• Reactive groups: 0

Topological Properties

• Globularity: 0.117708
• Sterimol/B1: 2.22928
• Sterimol/B2: 2.57305
• Sterimol/B3: 3.15675
• Sterimol/B4: 5.0896
• Sterimol/L: 9.64277

Surface and Volume Properties

• Accessible surface: 290.96
• Positive charged surface: 214.605
• Negative charged surface: 76.355
• Volume: 114.625
• Hydrophobic surface: 180.654
• Hydrophilic surface: 110.306

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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