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ACROSORGANICS-ZINC04271976

 MMsINC code: MMs00017735
Type: Neutral
Formula: C7H5I2NO2
SMILES:   Ic1cc(I)cc(C(O)=O)c1N
InChI:   InChI=1/C7H5I2NO2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,10H2,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.93 g/mol  logS: -3.0582  SlogP: 2.1762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000700812  Sterimol/B1: 2.35727  Sterimol/B2: 2.39626  Sterimol/B3: 4.20072
  Sterimol/B4: 6.53218  Sterimol/L: 10.0012 
 
 Surface and Volume Properties
  Accessible surface: 391.067  Positive charged surface: 124.577  Negative charged surface: 266.489  Volume: 188.875
  Hydrophobic surface: 265.361  Hydrophilic surface: 125.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs00017736
ACROSORGANICS-ZINC04271976