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ASINEX-ZINC00918362

 MMsINC code: MMs00219836
Type: Neutral
Formula: C22H15F3N6O2
SMILES:   FC(F)(F)C=1n2nc(cc2N=C(C=1)c1occc1)C(=O)Nc1cn(nc1)Cc1ccccc1
InChI:   InChI=1/C22H15F3N6O2/c23-22(24,25)19-9-16(18-7-4-8-33-18)28-20-10-17(29-31(19)20)21(32)27-15-11-26-30(13-15)12-14-5-2-1-3-6-14/h1-11,13H,12H2,(H,27,32)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.396 g/mol  logS: -6.02536  SlogP: 5.1971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281505  Sterimol/B1: 2.75815  Sterimol/B2: 3.42935  Sterimol/B3: 5.40857
  Sterimol/B4: 6.20148  Sterimol/L: 22.4693 
 
 Surface and Volume Properties
  Accessible surface: 718.358  Positive charged surface: 347.63  Negative charged surface: 370.728  Volume: 381.75
  Hydrophobic surface: 501.72  Hydrophilic surface: 216.638
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.