ACROSORGANICS-ZINC00159317

MMsINC code: MMs00005872

• Type: Neutral
• Formula: C₇H₁₃N₂+
• SMILES: [NH+]1(CCCCC1)CC#N
• InChI: InChI=1/C7H12N2/c8-4-7-9-5-2-1-3-6-9/h1-3,5-7H2/p+1

Potential Energy
Epot(MMFF94)=13.7081 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 125.195 g/mol
• logS: -0.59556
• SlogP: -0.421216
• Reactive groups: 0

Topological Properties

• Globularity: 0.180344
• Sterimol/B1: 2.83512
• Sterimol/B2: 3.10278
• Sterimol/B3: 3.54711
• Sterimol/B4: 4.01313
• Sterimol/L: 10.394

Surface and Volume Properties

• Accessible surface: 326.436
• Positive charged surface: 254.384
• Negative charged surface: 72.0525
• Volume: 143
• Hydrophobic surface: 221.827
• Hydrophilic surface: 104.609

Pharmacophoric Properties

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