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PUBCHEM-ZINC00537853

 MMsINC code: MMs02700645
Type: Neutral
Formula: C17H17F3N6O2
SMILES:   FC(F)(F)c1cc(NC(=O)c2cnc(nc2N)N2CC(NC2=O)(C)C)ccc1
InChI:   InChI=1/C17H17F3N6O2/c1-16(2)8-26(15(28)25-16)14-22-7-11(12(21)24-14)13(27)23-10-5-3-4-9(6-10)17(18,19)20/h3-7H,8H2,1-2H3,(H,23,27)(H,25,28)(H2,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.357 g/mol  logS: -4.68874  SlogP: 2.9496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285913  Sterimol/B1: 2.43945  Sterimol/B2: 3.45421  Sterimol/B3: 4.64264
  Sterimol/B4: 5.71335  Sterimol/L: 18.9575 
 
 Surface and Volume Properties
  Accessible surface: 619.835  Positive charged surface: 366.515  Negative charged surface: 253.32  Volume: 327.375
  Hydrophobic surface: 300.365  Hydrophilic surface: 319.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.