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COMBIBLOCK-ZINC04198798

 MMsINC code: MMs01120341
Type: Neutral
Formula: C4H5I2N2+
SMILES:   Ic1n(C)c(I)[nH+]c1
InChI:   InChI=1/C4H4I2N2/c1-8-3(5)2-7-4(8)6/h2H,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.37826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.906 g/mol  logS: -2.75476  SlogP: 1.4076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424316  Sterimol/B1: 2.38074  Sterimol/B2: 2.38113  Sterimol/B3: 5.47639
  Sterimol/B4: 5.47927  Sterimol/L: 8.02769 
 
 Surface and Volume Properties
  Accessible surface: 340.225  Positive charged surface: 146.603  Negative charged surface: 193.622  Volume: 155.625
  Hydrophobic surface: 254.022  Hydrophilic surface: 86.203
 
 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
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Ions/Tautomers related molecules


MMs01120342
COMBIBLOCK-ZINC04198798