NCID-ZINC01563468

MMsINC code: MMs02225241

• Type: Neutral
• Formula: C₄H₆IN₂+
• SMILES: Ic1[nH+]c(c[nH]1)C
• InChI: InChI=1/C4H5IN2/c1-3-2-6-4(5)7-3/h2H,1H3,(H,6,7)/p+1

Potential Energy
Epot(MMFF94)=2.06413 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 209.01 g/mol
• logS: -1.87136
• SlogP: 0.74182
• Reactive groups: 0

Topological Properties

• Globularity: 0.0369059
• Sterimol/B1: 2.37501
• Sterimol/B2: 2.37678
• Sterimol/B3: 3.72844
• Sterimol/B4: 3.93863
• Sterimol/L: 9.76333

Surface and Volume Properties

• Accessible surface: 301.843
• Positive charged surface: 167.833
• Negative charged surface: 134.01
• Volume: 121.75
• Hydrophobic surface: 217.647
• Hydrophilic surface: 84.196

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