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ASINEX-ZINC04400138

 MMsINC code: MMs00332914
Type: Tautomer
Formula: C18H25F3N6
SMILES:   FC(F)(F)c1cc(ccc1)C(N1CCN(CC1)C)c1nnnn1C(C)(C)C
InChI:   InChI=1/C18H25F3N6/c1-17(2,3)27-16(22-23-24-27)15(26-10-8-25(4)9-11-26)13-6-5-7-14(12-13)18(19,20)21/h5-7,12,15H,8-11H2,1-4H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.434 g/mol  logS: -2.78555  SlogP: 3.5022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241395  Sterimol/B1: 3.36362  Sterimol/B2: 4.75195  Sterimol/B3: 5.10992
  Sterimol/B4: 7.02769  Sterimol/L: 14.1765 
 
 Surface and Volume Properties
  Accessible surface: 585.696  Positive charged surface: 350.222  Negative charged surface: 201.736  Volume: 346.5
  Hydrophobic surface: 415.865  Hydrophilic surface: 169.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00332913
ASINEX-ZINC04400138