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ASINEX-ZINC04859040

 MMsINC code: MMs00386378
Type: Neutral
Formula: C18H14F3N3O
SMILES:   FC(F)(F)c1cc(Nc2nnc(cc2)-c2ccccc2OC)ccc1
InChI:   InChI=1/C18H14F3N3O/c1-25-16-8-3-2-7-14(16)15-9-10-17(24-23-15)22-13-6-4-5-12(11-13)18(19,20)21/h2-11H,1H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.324 g/mol  logS: -5.55325  SlogP: 5.2261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276255  Sterimol/B1: 2.16575  Sterimol/B2: 3.49625  Sterimol/B3: 3.55391
  Sterimol/B4: 8.14958  Sterimol/L: 17.2134 
 
 Surface and Volume Properties
  Accessible surface: 574.809  Positive charged surface: 292.611  Negative charged surface: 275.958  Volume: 301.875
  Hydrophobic surface: 419.875  Hydrophilic surface: 154.934
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.