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MAYBRIDGE-ZINC00169328

 MMsINC code: MMs02145677
Type: Neutral
Formula: C13H17F3N4
SMILES:   FC(F)(F)C1=Nc2n(nc(c2)C(C)(C)C)C(N(C)C)=C1
InChI:   InChI=1/C13H17F3N4/c1-12(2,3)8-6-10-17-9(13(14,15)16)7-11(19(4)5)20(10)18-8/h6-7H,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.301 g/mol  logS: -3.15758  SlogP: 3.6089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739773  Sterimol/B1: 2.21152  Sterimol/B2: 4.89167  Sterimol/B3: 5.20863
  Sterimol/B4: 5.51699  Sterimol/L: 12.399 
 
 Surface and Volume Properties
  Accessible surface: 491.005  Positive charged surface: 292.884  Negative charged surface: 198.122  Volume: 256
  Hydrophobic surface: 309.672  Hydrophilic surface: 181.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.