NCID-ZINC05158898

MMsINC code: MMs02444787

• Type: Neutral
• Formula: C₆H₁₃N₂+
• SMILES: [NH+]=1CCCCC=1NC
• InChI: InChI=1/C6H12N2/c1-7-6-4-2-3-5-8-6/h2-5H2,1H3,(H,7,8)/p+1

Potential Energy
Epot(MMFF94)=-4.10971 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 113.184 g/mol
• logS: -0.26779
• SlogP: -1.1312
• Reactive groups: 0

Topological Properties

• Globularity: 0.102094
• Sterimol/B1: 2.90823
• Sterimol/B2: 2.91982
• Sterimol/B3: 3.57425
• Sterimol/B4: 3.95138
• Sterimol/L: 10.0948

Surface and Volume Properties

• Accessible surface: 311.547
• Positive charged surface: 285.815
• Negative charged surface: 25.732
• Volume: 129.25
• Hydrophobic surface: 231.761
• Hydrophilic surface: 79.786

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 2
• 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