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PUBCHEM-ZINC05584059

 MMsINC code: MMs03314256
Type: Neutral
Formula: C8H6Cl2N2O3
SMILES:   ClC(Cl)C(=O)Nc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C8H6Cl2N2O3/c9-7(10)8(13)11-5-3-1-2-4-6(5)12(14)15/h1-4,7H,(H,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.053 g/mol  logS: -3.78849  SlogP: 2.7569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048336  Sterimol/B1: 2.52037  Sterimol/B2: 3.15086  Sterimol/B3: 3.43527
  Sterimol/B4: 6.755  Sterimol/L: 12.0181 
 
 Surface and Volume Properties
  Accessible surface: 400.86  Positive charged surface: 123.199  Negative charged surface: 277.661  Volume: 188.875
  Hydrophobic surface: 171.184  Hydrophilic surface: 229.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.