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CHEMBLOCK-ZINC00032765

 MMsINC code: MMs00485884
Type: Tautomer
Formula: C14H9F3N2
SMILES:   FC(F)(F)c1cc(ccc1)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C14H9F3N2/c15-14(16,17)10-5-3-4-9(8-10)13-18-11-6-1-2-7-12(11)19-13/h1-8H,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.234 g/mol  logS: -5.54679  SlogP: 4.5602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00760434  Sterimol/B1: 2.63537  Sterimol/B2: 2.64078  Sterimol/B3: 4.18625
  Sterimol/B4: 4.40863  Sterimol/L: 14.4791 
 
 Surface and Volume Properties
  Accessible surface: 455.986  Positive charged surface: 190.803  Negative charged surface: 265.183  Volume: 225.125
  Hydrophobic surface: 317.933  Hydrophilic surface: 138.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00485883
CHEMBLOCK-ZINC00032765