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NCID-ZINC04692002

 MMsINC code: MMs02393629
Type: Neutral
Formula: C6H3I2NO3
SMILES:   Ic1cc(O)cc(I)c1[N+](=O)[O-]
InChI:   InChI=1/C6H3I2NO3/c7-4-1-3(10)2-5(8)6(4)9(11)12/h1-2,10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.902 g/mol  logS: -3.7962  SlogP: 2.5096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443504  Sterimol/B1: 2.65022  Sterimol/B2: 3.07616  Sterimol/B3: 4.1686
  Sterimol/B4: 6.57037  Sterimol/L: 9.84964 
 
 Surface and Volume Properties
  Accessible surface: 376.933  Positive charged surface: 84.4916  Negative charged surface: 292.441  Volume: 178.75
  Hydrophobic surface: 260.2  Hydrophilic surface: 116.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.