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KEYORGANICS-ZINC01397307

 MMsINC code: MMs02103994
Type: Tautomer
Formula: C13H10F3N3
SMILES:   FC(F)(F)c1cc(ccc1)C(Nc1cccnc1)=N
InChI:   InChI=1/C13H10F3N3/c14-13(15,16)10-4-1-3-9(7-10)12(17)19-11-5-2-6-18-8-11/h1-8H,(H2,17,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.238 g/mol  logS: -3.35404  SlogP: 3.84937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264446  Sterimol/B1: 2.52321  Sterimol/B2: 2.55258  Sterimol/B3: 2.94954
  Sterimol/B4: 5.75071  Sterimol/L: 14.8919 
 
 Surface and Volume Properties
  Accessible surface: 453.206  Positive charged surface: 218.794  Negative charged surface: 234.413  Volume: 225.75
  Hydrophobic surface: 285.154  Hydrophilic surface: 168.052
 
 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:


MMs02103993
KEYORGANICS-ZINC01397307