NCID-ZINC04721887

MMsINC code: MMs02397299

• Type: Neutral
• Formula: C₆H₉N₂+
• SMILES: [nH+]1cc(C)c(N)cc1
• InChI: InChI=1/C6H8N2/c1-5-4-8-3-2-6(5)7/h2-4H,1H3,(H2,7,8)/p+1

Potential Energy
Epot(MMFF94)=28.2421 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 109.152 g/mol
• logS: 0.0163
• SlogP: 0.39132
• Reactive groups: 0

Topological Properties

• Globularity: 0.0289236
• Sterimol/B1: 2.37898
• Sterimol/B2: 2.37918
• Sterimol/B3: 2.99356
• Sterimol/B4: 5.12488
• Sterimol/L: 8.62264

Surface and Volume Properties

• Accessible surface: 285.856
• Positive charged surface: 231.653
• Negative charged surface: 54.2031
• Volume: 119.375
• Hydrophobic surface: 161.747
• Hydrophilic surface: 124.109

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