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ASINEX-ZINC00275097

 MMsINC code: MMs00105722
Type: Tautomer
Formula: C9H6F3NO2
SMILES:   FC(F)(F)C(=O)\C=C(/O)\c1ccncc1
InChI:   InChI=1/C9H6F3NO2/c10-9(11,12)8(15)5-7(14)6-1-3-13-4-2-6/h1-5,14H/b7-5-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.146 g/mol  logS: -1.69454  SlogP: 2.5318  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0169413  Sterimol/B1: 2.56904  Sterimol/B2: 2.70168  Sterimol/B3: 2.77923
  Sterimol/B4: 5.23953  Sterimol/L: 12.3122 
 
 Surface and Volume Properties
  Accessible surface: 373.099  Positive charged surface: 174.695  Negative charged surface: 198.404  Volume: 166.5
  Hydrophobic surface: 187.007  Hydrophilic surface: 186.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00105721
ASINEX-ZINC00275097