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MAYBRIDGE-ZINC04324495

 MMsINC code: MMs02166611
Type: Neutral
Formula: C18H17F3N4O2
SMILES:   FC(F)(F)c1nc(NCCNC(=O)c2[nH]c3c(c2)cc(OC)cc3)ccc1
InChI:   InChI=1/C18H17F3N4O2/c1-27-12-5-6-13-11(9-12)10-14(24-13)17(26)23-8-7-22-16-4-2-3-15(25-16)18(19,20)21/h2-6,9-10,24H,7-8H2,1H3,(H,22,25)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.354 g/mol  logS: -3.8776  SlogP: 3.7437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00514498  Sterimol/B1: 2.37589  Sterimol/B2: 2.81526  Sterimol/B3: 3.76316
  Sterimol/B4: 5.66729  Sterimol/L: 22.4431 
 
 Surface and Volume Properties
  Accessible surface: 645.752  Positive charged surface: 353.416  Negative charged surface: 285.951  Volume: 325.75
  Hydrophobic surface: 411.423  Hydrophilic surface: 234.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.