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ACROSORGANICS-ZINC03861386

 MMsINC code: MMs00015886
Type: Tautomer
Formula: C8H5Cl4N2+
SMILES:   Clc1cc2[nH]c([nH+]c2cc1)C(Cl)(Cl)Cl
InChI:   InChI=1/C8H4Cl4N2/c9-4-1-2-5-6(3-4)14-7(13-5)8(10,11)12/h1-3H,(H,13,14)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.954 g/mol  logS: -4.72762  SlogP: 3.7736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351879  Sterimol/B1: 3.2765  Sterimol/B2: 3.44944  Sterimol/B3: 3.54876
  Sterimol/B4: 4.75096  Sterimol/L: 12.2654 
 
 Surface and Volume Properties
  Accessible surface: 417.31  Positive charged surface: 118.628  Negative charged surface: 298.682  Volume: 202
  Hydrophobic surface: 187.675  Hydrophilic surface: 229.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs00015885
ACROSORGANICS-ZINC03861386