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NCID-ZINC04726481

 MMsINC code: MMs02398447
Type: Neutral
Formula: C10H13F3N5+
SMILES:   FC(F)(F)c1nc(NCCCC)c2[nH]c[nH+]c2n1
InChI:   InChI=1/C10H12F3N5/c1-2-3-4-14-7-6-8(16-5-15-6)18-9(17-7)10(11,12)13/h5H,2-4H2,1H3,(H2,14,15,16,17,18)/p+1

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Potential Energy
Epot(MMFF94)=34.5033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.243 g/mol  logS: -3.48784  SlogP: 2.3143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245737  Sterimol/B1: 2.38127  Sterimol/B2: 2.76417  Sterimol/B3: 4.82351
  Sterimol/B4: 5.63642  Sterimol/L: 14.1592 
 
 Surface and Volume Properties
  Accessible surface: 471.434  Positive charged surface: 314.242  Negative charged surface: 157.193  Volume: 220.375
  Hydrophobic surface: 182.761  Hydrophilic surface: 288.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs02398448
NCID-ZINC04726481