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MAYBRIDGE-ZINC00171245

 MMsINC code: MMs02146223
Type: Neutral
Formula: C14H17F3N4O
SMILES:   FC(F)(F)C1=Nc2n(nc(C(C)(C)C)c2NC(=O)C)C(=C1)C
InChI:   InChI=1/C14H17F3N4O/c1-7-6-9(14(15,16)17)19-12-10(18-8(2)22)11(13(3,4)5)20-21(7)12/h6H,1-5H3,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.311 g/mol  logS: -3.42054  SlogP: 4.0681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083447  Sterimol/B1: 1.969  Sterimol/B2: 3.52593  Sterimol/B3: 3.71932
  Sterimol/B4: 9.55828  Sterimol/L: 12.4688 
 
 Surface and Volume Properties
  Accessible surface: 517.992  Positive charged surface: 275.267  Negative charged surface: 242.725  Volume: 272.75
  Hydrophobic surface: 328.391  Hydrophilic surface: 189.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.