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COMGENEX-ZINC06662966

 MMsINC code: MMs01176077
Type: Neutral
Formula: C16H15F6N3O2
SMILES:   FC(F)(F)c1cc(cc(c1)C(F)(F)F)CN(Cc1[nH]ccn1)C(=O)COC
InChI:   InChI=1/C16H15F6N3O2/c1-27-9-14(26)25(8-13-23-2-3-24-13)7-10-4-11(15(17,18)19)6-12(5-10)16(20,21)22/h2-6H,7-9H2,1H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=82.9065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.303 g/mol  logS: -3.8847  SlogP: 4.7783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115321  Sterimol/B1: 2.51793  Sterimol/B2: 2.93473  Sterimol/B3: 4.7087
  Sterimol/B4: 9.28283  Sterimol/L: 14.2041 
 
 Surface and Volume Properties
  Accessible surface: 592.332  Positive charged surface: 300.039  Negative charged surface: 292.292  Volume: 312.25
  Hydrophobic surface: 286.908  Hydrophilic surface: 305.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.