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KEYORGANICS-ZINC04051207

 MMsINC code: MMs02119264
Type: Tautomer
Formula: C16H16F3N3
SMILES:   FC(F)(F)c1cc(ccc1)/C(=N\C(C)C)/Nc1cccnc1
InChI:   InChI=1/C16H16F3N3/c1-11(2)21-15(22-14-7-4-8-20-10-14)12-5-3-6-13(9-12)16(17,18)19/h3-11H,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.319 g/mol  logS: -3.90247  SlogP: 4.679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132963  Sterimol/B1: 2.25747  Sterimol/B2: 2.61206  Sterimol/B3: 6.12616
  Sterimol/B4: 7.14583  Sterimol/L: 14.9629 
 
 Surface and Volume Properties
  Accessible surface: 518.186  Positive charged surface: 290.958  Negative charged surface: 227.228  Volume: 278.875
  Hydrophobic surface: 353.94  Hydrophilic surface: 164.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02119263
KEYORGANICS-ZINC04051207