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NCID-ZINC04974922

 MMsINC code: MMs02422981
Type: Neutral
Formula: C8H9I2NO
SMILES:   Ic1cc(cc(I)c1O)CCN
InChI:   InChI=1/C8H9I2NO/c9-6-3-5(1-2-11)4-7(10)8(6)12/h3-4,12H,1-2,11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.974 g/mol  logS: -2.73236  SlogP: 2.10257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793949  Sterimol/B1: 2.43739  Sterimol/B2: 3.01697  Sterimol/B3: 4.10795
  Sterimol/B4: 6.63975  Sterimol/L: 11.5369 
 
 Surface and Volume Properties
  Accessible surface: 425.88  Positive charged surface: 182.548  Negative charged surface: 243.331  Volume: 205.375
  Hydrophobic surface: 324.108  Hydrophilic surface: 101.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02422982
NCID-ZINC04974922