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PUBCHEM-ZINC02237413

 MMsINC code: MMs02884437
Type: Ionized
Formula: C17H20F3N4O2+
SMILES:   FC(F)(F)C(=O)Nc1cc2nc3n(CC[NH+](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)/p+1/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=74.6538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.367 g/mol  logS: -3.50641  SlogP: 2.0673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502031  Sterimol/B1: 3.33852  Sterimol/B2: 3.37718  Sterimol/B3: 4.39045
  Sterimol/B4: 4.94036  Sterimol/L: 19.3613 
 
 Surface and Volume Properties
  Accessible surface: 599.934  Positive charged surface: 375.892  Negative charged surface: 224.042  Volume: 318.625
  Hydrophobic surface: 397.006  Hydrophilic surface: 202.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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MMs02884436
PUBCHEM-ZINC02237413