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ACROSORGANICS-ZINC02379301

 MMsINC code: MMs00013370
Type: Neutral
Formula: C7H6INO2
SMILES:   Ic1cc(ccc1[N+](=O)[O-])C
InChI:   InChI=1/C7H6INO2/c1-5-2-3-7(9(10)11)6(8)4-5/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.034 g/mol  logS: -3.64055  SlogP: 2.50782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185306  Sterimol/B1: 2.35637  Sterimol/B2: 2.51213  Sterimol/B3: 3.82576
  Sterimol/B4: 5.12911  Sterimol/L: 10.1857 
 
 Surface and Volume Properties
  Accessible surface: 345.306  Positive charged surface: 119.567  Negative charged surface: 225.739  Volume: 158.625
  Hydrophobic surface: 278.554  Hydrophilic surface: 66.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.