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CHEMBLOCK-ZINC01080224

 MMsINC code: MMs00515158
Type: Neutral
Formula: C20H16F3N3O2
SMILES:   FC(F)(F)c1cc(NC(=O)c2cccnc2Nc2cc(OC)ccc2)ccc1
InChI:   InChI=1/C20H16F3N3O2/c1-28-16-8-3-7-15(12-16)25-18-17(9-4-10-24-18)19(27)26-14-6-2-5-13(11-14)20(21,22)23/h2-12H,1H3,(H,24,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.361 g/mol  logS: -5.13524  SlogP: 5.4164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403683  Sterimol/B1: 2.34975  Sterimol/B2: 2.50402  Sterimol/B3: 4.9162
  Sterimol/B4: 9.8181  Sterimol/L: 16.5124 
 
 Surface and Volume Properties
  Accessible surface: 627.197  Positive charged surface: 345.274  Negative charged surface: 281.923  Volume: 336.625
  Hydrophobic surface: 464.985  Hydrophilic surface: 162.212
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.