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ENAMINE-ZINC04485324

 MMsINC code: MMs01541614
Type: Neutral
Formula: C17H13F3N3O3+
SMILES:   FC(F)(F)c1ccc(NC(=O)COC(=O)c2[nH+]c3n(c2)C=CC=C3)cc1
InChI:   InChI=1/C17H12F3N3O3/c18-17(19,20)11-4-6-12(7-5-11)21-15(24)10-26-16(25)13-9-23-8-2-1-3-14(23)22-13/h1-9H,10H2,(H,21,24)/p+1

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Potential Energy
Epot(MMFF94)=61.9408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.303 g/mol  logS: -4.17896  SlogP: 2.9255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00393471  Sterimol/B1: 2.38728  Sterimol/B2: 2.47977  Sterimol/B3: 2.77458
  Sterimol/B4: 7.25268  Sterimol/L: 19.8132 
 
 Surface and Volume Properties
  Accessible surface: 593.715  Positive charged surface: 323.55  Negative charged surface: 270.166  Volume: 303.75
  Hydrophobic surface: 330.57  Hydrophilic surface: 263.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01541615
ENAMINE-ZINC04485324