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PUBCHEM-ZINC04734330

 MMsINC code: MMs03164021
Type: Neutral
Formula: C19H17F3N4O2
SMILES:   FC(F)(F)c1nc(nc(c1)-c1cc(OC)c(OC)cc1)NCc1cccnc1
InChI:   InChI=1/C19H17F3N4O2/c1-27-15-6-5-13(8-16(15)28-2)14-9-17(19(20,21)22)26-18(25-14)24-11-12-4-3-7-23-10-12/h3-10H,11H2,1-2H3,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.365 g/mol  logS: -4.90111  SlogP: 4.7646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319024  Sterimol/B1: 3.3493  Sterimol/B2: 3.88976  Sterimol/B3: 5.60058
  Sterimol/B4: 7.27012  Sterimol/L: 18.5808 
 
 Surface and Volume Properties
  Accessible surface: 660.131  Positive charged surface: 424.528  Negative charged surface: 229.639  Volume: 339.875
  Hydrophobic surface: 468.988  Hydrophilic surface: 191.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules: no related molecules available.