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PUBCHEM-ZINC06582341

 MMsINC code: MMs03808179
Type: Neutral
Formula: C12H9INO2+
SMILES:   [I+](c1cc([N+](=O)[O-])ccc1)c1ccccc1
InChI:   InChI=1/C12H11INO2/c15-14(16)12-8-4-7-11(9-12)13-10-5-2-1-3-6-10/h1-9H,13H2/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.113 g/mol  logS: -4.86011  SlogP: -0.2768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0052869  Sterimol/B1: 2.34741  Sterimol/B2: 2.67752  Sterimol/B3: 4.47117
  Sterimol/B4: 4.50322  Sterimol/L: 15.5693 
 
 Surface and Volume Properties
  Accessible surface: 467.134  Positive charged surface: 210.335  Negative charged surface: 256.8  Volume: 227.375
  Hydrophobic surface: 330.827  Hydrophilic surface: 136.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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.