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ASINEX-ZINC00918175

 MMsINC code: MMs00219721
Type: Neutral
Formula: C19H19F3N4O2
SMILES:   FC(F)(F)C=1n2nc(cc2N=C(C=1)c1occc1)C(=O)N1CCC(CC1C)C
InChI:   InChI=1/C19H19F3N4O2/c1-11-5-6-25(12(2)8-11)18(27)14-10-17-23-13(15-4-3-7-28-15)9-16(19(20,21)22)26(17)24-14/h3-4,7,9-12H,5-6,8H2,1-2H3/t11-,12+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.381 g/mol  logS: -5.59414  SlogP: 4.6942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037216  Sterimol/B1: 2.49851  Sterimol/B2: 3.447  Sterimol/B3: 4.49151
  Sterimol/B4: 6.43154  Sterimol/L: 18.2845 
 
 Surface and Volume Properties
  Accessible surface: 611.425  Positive charged surface: 316.777  Negative charged surface: 294.649  Volume: 339.375
  Hydrophobic surface: 416.304  Hydrophilic surface: 195.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.