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NCID-ZINC01706441

 MMsINC code: MMs02334925
Type: Neutral
Formula: C13H6INO3
SMILES:   Ic1c-2c(ccc1)C(=O)c1cc([N+](=O)[O-])ccc1-2
InChI:   InChI=1/C13H6INO3/c14-11-3-1-2-9-12(11)8-5-4-7(15(17)18)6-10(8)13(9)16/h1-6H

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Potential Energy
Epot(MMFF94)=88.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.099 g/mol  logS: -6.02032  SlogP: 3.4108  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.05679e-07  Sterimol/B1: 2.35657  Sterimol/B2: 2.35943  Sterimol/B3: 4.45867
  Sterimol/B4: 6.04609  Sterimol/L: 13.4963 
 
 Surface and Volume Properties
  Accessible surface: 435.364  Positive charged surface: 135.183  Negative charged surface: 289.006  Volume: 228.875
  Hydrophobic surface: 307.027  Hydrophilic surface: 128.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.