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CHEMBRIDGE-ZINC01062244

 MMsINC code: MMs00656246
Type: Neutral
Formula: C20H18F3N5O
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)c1ccccc1)C(=O)NCc1cccnc1
InChI:   InChI=1/C20H18F3N5O/c21-20(22,23)17-9-16(14-6-2-1-3-7-14)27-18-15(12-26-28(17)18)19(29)25-11-13-5-4-8-24-10-13/h1-8,10,12,16-17,27H,9,11H2,(H,25,29)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.392 g/mol  logS: -3.68004  SlogP: 4.7457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567993  Sterimol/B1: 2.28296  Sterimol/B2: 3.32363  Sterimol/B3: 4.04185
  Sterimol/B4: 9.36014  Sterimol/L: 18.3146 
 
 Surface and Volume Properties
  Accessible surface: 643.152  Positive charged surface: 367.498  Negative charged surface: 275.654  Volume: 347.75
  Hydrophobic surface: 470.423  Hydrophilic surface: 172.729
 
 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.