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PEAKDALE-ZINC01739536

 MMsINC code: MMs02614637
Type: Neutral
Formula: C19H17F3N4O
SMILES:   FC(F)(F)c1cc(ccc1)-c1nc(nc(NCCOC)c1)-c1ccncc1
InChI:   InChI=1/C19H17F3N4O/c1-27-10-9-24-17-12-16(14-3-2-4-15(11-14)19(20,21)22)25-18(26-17)13-5-7-23-8-6-13/h2-8,11-12H,9-10H2,1H3,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.366 g/mol  logS: -5.41735  SlogP: 4.5942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018589  Sterimol/B1: 2.42181  Sterimol/B2: 3.53135  Sterimol/B3: 5.45333
  Sterimol/B4: 8.74709  Sterimol/L: 16.6705 
 
 Surface and Volume Properties
  Accessible surface: 629.548  Positive charged surface: 384.422  Negative charged surface: 235.479  Volume: 334.125
  Hydrophobic surface: 444.143  Hydrophilic surface: 185.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.