MAYBRIDGE-ZINC02583967

MMsINC code: MMs02159839

• Type: Neutral
• Formula: C₄H₅IN₂
• SMILES: Ic1nc([nH]c1)C
• InChI: InChI=1/C4H5IN2/c1-3-6-2-4(5)7-3/h2H,1H3,(H,6,7)

Potential Energy
Epot(MMFF94)=5.01622 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 208.002 g/mol
• logS: -1.28417
• SlogP: 1.32272
• Reactive groups: 0

Topological Properties

• Globularity: 0.0369287
• Sterimol/B1: 2.35759
• Sterimol/B2: 2.51199
• Sterimol/B3: 3.52848
• Sterimol/B4: 3.75187
• Sterimol/L: 9.7206

Surface and Volume Properties

• Accessible surface: 299.197
• Positive charged surface: 128.188
• Negative charged surface: 171.009
• Volume: 117.375
• Hydrophobic surface: 226.627
• Hydrophilic surface: 72.57

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• 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