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CHEMBRIDGE-ZINC02202973

 MMsINC code: MMs00704288
Type: Neutral
Formula: C18H15F3N4O
SMILES:   FC(F)(F)c1nc(nc(c1)-c1ccc(OC)cc1)NCc1cccnc1
InChI:   InChI=1/C18H15F3N4O/c1-26-14-6-4-13(5-7-14)15-9-16(18(19,20)21)25-17(24-15)23-11-12-3-2-8-22-10-12/h2-10H,11H2,1H3,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.339 g/mol  logS: -4.85073  SlogP: 4.756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296388  Sterimol/B1: 3.32447  Sterimol/B2: 3.46883  Sterimol/B3: 3.76805
  Sterimol/B4: 7.64497  Sterimol/L: 18.6436 
 
 Surface and Volume Properties
  Accessible surface: 610.548  Positive charged surface: 359.274  Negative charged surface: 245.865  Volume: 313.625
  Hydrophobic surface: 426.977  Hydrophilic surface: 183.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.