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PUBCHEM-ZINC01537619

 MMsINC code: MMs02813963
Type: Neutral
Formula: C18H18F3N3O3
SMILES:   FC(F)(F)c1onc(n1)-c1cc(C)c(OCCCc2onc(c2)C)c(c1)C
InChI:   InChI=1/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.354 g/mol  logS: -5.7554  SlogP: 4.99173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220128  Sterimol/B1: 2.33375  Sterimol/B2: 2.81889  Sterimol/B3: 3.8248
  Sterimol/B4: 7.19628  Sterimol/L: 21.5271 
 
 Surface and Volume Properties
  Accessible surface: 641.54  Positive charged surface: 314.771  Negative charged surface: 326.768  Volume: 329.5
  Hydrophobic surface: 447.434  Hydrophilic surface: 194.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.