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NCID-ZINC04244743

 MMsINC code: MMs02383359
Type: Neutral
Formula: C6H5I2N
SMILES:   Ic1cc(I)ccc1N
InChI:   InChI=1/C6H5I2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.921 g/mol  logS: -3.0888  SlogP: 2.478  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.05285e-07  Sterimol/B1: 2.35819  Sterimol/B2: 2.35966  Sterimol/B3: 2.61218
  Sterimol/B4: 6.31212  Sterimol/L: 10.5315 
 
 Surface and Volume Properties
  Accessible surface: 353.311  Positive charged surface: 104.389  Negative charged surface: 248.922  Volume: 163.5
  Hydrophobic surface: 303.407  Hydrophilic surface: 49.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.