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CHEMSTAR-ZINC04014189

 MMsINC code: MMs01086417
Type: Neutral
Formula: C7H2I3N
SMILES:   Ic1c(cc(I)cc1I)C#N
InChI:   InChI=1/C7H2I3N/c8-5-1-4(3-11)7(10)6(9)2-5/h1-2H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.812 g/mol  logS: -4.71037  SlogP: 3.37208  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.90055e-07  Sterimol/B1: 2.35836  Sterimol/B2: 2.35943  Sterimol/B3: 3.40161
  Sterimol/B4: 7.09123  Sterimol/L: 10.6238 
 
 Surface and Volume Properties
  Accessible surface: 396.887  Positive charged surface: 67.018  Negative charged surface: 329.869  Volume: 202.25
  Hydrophobic surface: 330.139  Hydrophilic surface: 66.748
 
 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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Ions/Tautomers related molecules: no related molecules available.