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CHEMBLOCK-ZINC01440854

 MMsINC code: MMs00526572
Type: Tautomer
Formula: C17H12F6N4+2
SMILES:   FC(F)(F)c1[nH+]c2c([nH]1)cc(cc2)Cc1cc2[nH+]c([nH]c2cc1)C(F)(
F)F
InChI:   InChI=1/C17H10F6N4/c18-16(19,20)14-24-10-3-1-8(6-12(10)26-14)5-9-2-4-11-13(7-9)27-15(25-11)17(21,22)23/h1-4,6-7H,5H2,(H,24,26)(H,25,27)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.299 g/mol  logS: -6.06862  SlogP: 4.52877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662712  Sterimol/B1: 2.43113  Sterimol/B2: 2.84378  Sterimol/B3: 4.09278
  Sterimol/B4: 6.64426  Sterimol/L: 17.5185 
 
 Surface and Volume Properties
  Accessible surface: 581.928  Positive charged surface: 271.657  Negative charged surface: 310.271  Volume: 301
  Hydrophobic surface: 218.606  Hydrophilic surface: 363.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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:


MMs00526570
CHEMBLOCK-ZINC01440854