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COMBIBLOCK-ZINC04198798

 MMsINC code: MMs01120342
Type: Tautomer
Formula: C4H4I2N2
SMILES:   Ic1n(C)c(I)nc1
InChI:   InChI=1/C4H4I2N2/c1-8-3(5)2-7-4(8)6/h2H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.0823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.898 g/mol  logS: -2.77915  SlogP: 1.9885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048876  Sterimol/B1: 2.36434  Sterimol/B2: 2.51282  Sterimol/B3: 4.33802
  Sterimol/B4: 5.83914  Sterimol/L: 8.35058 
 
 Surface and Volume Properties
  Accessible surface: 331.787  Positive charged surface: 116.868  Negative charged surface: 214.919  Volume: 150.125
  Hydrophobic surface: 306.737  Hydrophilic surface: 25.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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
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Parent related molecule:


MMs01120341
COMBIBLOCK-ZINC04198798