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PUBCHEM-ZINC06494322

 MMsINC code: MMs03767188
Type: Neutral
Formula: C15H15F3N6O
SMILES:   FC(F)(F)c1ccc(cc1)C(O)(C(n1nccn1)C)Cn1ncnc1
InChI:   InChI=1/C15H15F3N6O/c1-11(24-20-6-7-21-24)14(25,8-23-10-19-9-22-23)12-2-4-13(5-3-12)15(16,17)18/h2-7,9-11,25H,8H2,1H3/t11-,14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.32 g/mol  logS: -2.47116  SlogP: 3.0223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14685  Sterimol/B1: 2.35001  Sterimol/B2: 2.73061  Sterimol/B3: 4.62734
  Sterimol/B4: 8.39125  Sterimol/L: 14.5251 
 
 Surface and Volume Properties
  Accessible surface: 534.153  Positive charged surface: 325.797  Negative charged surface: 208.356  Volume: 293.625
  Hydrophobic surface: 313.485  Hydrophilic surface: 220.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.