MAYBRIDGE-ZINC02583967

MMsINC code: MMs02159840

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

Potential Energy
Epot(MMFF94)=6.39659 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 209.01 g/mol
• logS: -1.25978
• SlogP: 0.74182
• Reactive groups: 0

Topological Properties

• Globularity: 0.0384358
• Sterimol/B1: 2.35823
• Sterimol/B2: 2.52796
• Sterimol/B3: 3.57271
• Sterimol/B4: 3.63556
• Sterimol/L: 9.77079

Surface and Volume Properties

• Accessible surface: 300.627
• Positive charged surface: 166.185
• Negative charged surface: 134.442
• Volume: 121.625
• Hydrophobic surface: 208.925
• Hydrophilic surface: 91.702

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