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PUBCHEM-ZINC02237413

 MMsINC code: MMs02884436
Type: Neutral
Formula: C17H19F3N4O2
SMILES:   FC(F)(F)C(=O)Nc1cc2nc3n(CCN(C3)CC3OCCC3)c2cc1
InChI:   InChI=1/C17H19F3N4O2/c18-17(19,20)16(25)21-11-3-4-14-13(8-11)22-15-10-23(5-6-24(14)15)9-12-2-1-7-26-12/h3-4,8,12H,1-2,5-7,9-10H2,(H,21,25)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=112.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.359 g/mol  logS: -3.5308  SlogP: 3.4844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452603  Sterimol/B1: 3.61726  Sterimol/B2: 3.64276  Sterimol/B3: 3.97994
  Sterimol/B4: 5.08729  Sterimol/L: 18.9543 
 
 Surface and Volume Properties
  Accessible surface: 600.897  Positive charged surface: 371.061  Negative charged surface: 229.836  Volume: 313.75
  Hydrophobic surface: 401.454  Hydrophilic surface: 199.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs02884437
PUBCHEM-ZINC02237413