ALFAAESAR-ZINC04244878

MMsINC code: MMs00024590

• Type: Tautomer
• Formula: C₃H₄IN₂+
• SMILES: Ic1[nH+]c[nH]c1
• InChI: InChI=1/C3H3IN2/c4-3-1-5-2-6-3/h1-2H,(H,5,6)/p+1

Potential Energy
Epot(MMFF94)=7.25031 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 194.983 g/mol
• logS: -1.26749
• SlogP: 0.4334
• Reactive groups: 0

Topological Properties

• Globularity: 2.1357e-08
• Sterimol/B1: 2.3579
• Sterimol/B2: 2.3581
• Sterimol/B3: 2.54684
• Sterimol/B4: 4.46754
• Sterimol/L: 8.89861

Surface and Volume Properties

• Accessible surface: 268.692
• Positive charged surface: 159.542
• Negative charged surface: 109.15
• Volume: 105
• Hydrophobic surface: 147.654
• Hydrophilic surface: 121.038

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