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CHEMBLOCK-ZINC01446042

 MMsINC code: MMs00528207
Type: Tautomer
Formula: C22H17F3N4
SMILES:   FC(F)(F)c1cc(NC=2n3c(nc4c3cccc4)C(C#N)=C(C)C=2CC)ccc1
InChI:   InChI=1/C22H17F3N4/c1-3-16-13(2)17(12-26)21-28-18-9-4-5-10-19(18)29(21)20(16)27-15-8-6-7-14(11-15)22(23,24)25/h4-11,27H,3H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.4 g/mol  logS: -6.68284  SlogP: 6.36798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118212  Sterimol/B1: 2.54901  Sterimol/B2: 3.68458  Sterimol/B3: 4.06156
  Sterimol/B4: 10.0004  Sterimol/L: 14.5655 
 
 Surface and Volume Properties
  Accessible surface: 588.814  Positive charged surface: 276.173  Negative charged surface: 312.641  Volume: 351.25
  Hydrophobic surface: 361.229  Hydrophilic surface: 227.585
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00528206
CHEMBLOCK-ZINC01446042