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ASINEX-ZINC00918229

 MMsINC code: MMs00219759
Type: Neutral
Formula: C20H15F3N4O3
SMILES:   FC(F)(F)C=1n2nc(cc2N=C(C=1)c1occc1)C(=O)Nc1ccc(OC)cc1C
InChI:   InChI=1/C20H15F3N4O3/c1-11-8-12(29-2)5-6-13(11)25-19(28)15-10-18-24-14(16-4-3-7-30-16)9-17(20(21,22)23)27(18)26-15/h3-10H,1-2H3,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.359 g/mol  logS: -6.13826  SlogP: 5.00292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116256  Sterimol/B1: 2.18442  Sterimol/B2: 2.61914  Sterimol/B3: 4.02088
  Sterimol/B4: 7.007  Sterimol/L: 21.3347 
 
 Surface and Volume Properties
  Accessible surface: 657.134  Positive charged surface: 327.457  Negative charged surface: 329.677  Volume: 349
  Hydrophobic surface: 474.681  Hydrophilic surface: 182.453
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.