APOLLO-ZINC01095289

MMsINC code: MMs00049064

• Type: Tautomer
• Formula: C₄H₆IN₂+
• SMILES: Ic1n(c[nH+]c1)C
• InChI: InChI=1/C4H5IN2/c1-7-3-6-2-4(7)5/h2-3H,1H3/p+1

Potential Energy
Epot(MMFF94)=9.88096 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 209.01 g/mol
• logS: -1.1615
• SlogP: 0.803
• Reactive groups: 0

Topological Properties

• Globularity: 0.0428838
• Sterimol/B1: 2.38178
• Sterimol/B2: 2.3824
• Sterimol/B3: 3.52986
• Sterimol/B4: 5.55694
• Sterimol/L: 7.94617

Surface and Volume Properties

• Accessible surface: 295.446
• Positive charged surface: 198.79
• Negative charged surface: 96.6563
• Volume: 123.375
• Hydrophobic surface: 185.647
• Hydrophilic surface: 109.799

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