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ASINEX-ZINC00275103

 MMsINC code: MMs00105731
Type: Tautomer
Formula: C9H6F3NO2
SMILES:   FC(F)(F)/C(/O)=C\C(=O)c1cccnc1
InChI:   InChI=1/C9H6F3NO2/c10-9(11,12)8(15)4-7(14)6-2-1-3-13-5-6/h1-5,15H/b8-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.146 g/mol  logS: -1.69454  SlogP: 2.6884  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0170057  Sterimol/B1: 2.53562  Sterimol/B2: 2.67043  Sterimol/B3: 2.81538
  Sterimol/B4: 4.36536  Sterimol/L: 12.2423 
 
 Surface and Volume Properties
  Accessible surface: 364.159  Positive charged surface: 171.173  Negative charged surface: 192.987  Volume: 167.5
  Hydrophobic surface: 194.189  Hydrophilic surface: 169.97
 
 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:


MMs00105728
ASINEX-ZINC00275103