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ASINEX-ZINC00884703

 MMsINC code: MMs00207529
Type: Neutral
Formula: C20H21F3N6O
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1ccccc1)C(=O)NCc1cn(nc1C)C
InChI:   InChI=1/C20H21F3N6O/c1-12-14(11-28(2)26-12)10-24-19(30)16-9-18-25-15(13-6-4-3-5-7-13)8-17(20(21,22)23)29(18)27-16/h3-7,9,11,15,17,25H,8,10H2,1-2H3,(H,24,30)/t15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.423 g/mol  logS: -3.73454  SlogP: 4.75182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614531  Sterimol/B1: 2.24171  Sterimol/B2: 3.92105  Sterimol/B3: 6.13327
  Sterimol/B4: 6.36797  Sterimol/L: 20.6718 
 
 Surface and Volume Properties
  Accessible surface: 686.778  Positive charged surface: 398.376  Negative charged surface: 288.402  Volume: 369.75
  Hydrophobic surface: 478.245  Hydrophilic surface: 208.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.