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PUBCHEM-ZINC06092094

 MMsINC code: MMs03538191
Type: Neutral
Formula: C6H4INO2
SMILES:   Ic1cc(O)ccc1N=O
InChI:   InChI=1/C6H4INO2/c7-5-3-4(9)1-2-6(5)8-10/h1-3,9H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.007 g/mol  logS: -2.47139  SlogP: 2.3947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011063  Sterimol/B1: 2.25181  Sterimol/B2: 2.46419  Sterimol/B3: 2.92036
  Sterimol/B4: 5.78173  Sterimol/L: 9.63232 
 
 Surface and Volume Properties
  Accessible surface: 316.351  Positive charged surface: 110.41  Negative charged surface: 205.941  Volume: 140.25
  Hydrophobic surface: 255.388  Hydrophilic surface: 60.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.