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PEAKDALE-ZINC01739195

 MMsINC code: MMs02614602
Type: Neutral
Formula: C18H19F3N5+
SMILES:   FC(F)(F)c1cc(ccc1)-c1nc(nc(NCCCn2cc[nH+]c2)c1)C
InChI:   InChI=1/C18H18F3N5/c1-13-24-16(14-4-2-5-15(10-14)18(19,20)21)11-17(25-13)23-6-3-8-26-9-7-22-12-26/h2,4-5,7,9-12H,3,6,8H2,1H3,(H,23,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.379 g/mol  logS: -4.30943  SlogP: 4.16652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344408  Sterimol/B1: 2.14695  Sterimol/B2: 3.1381  Sterimol/B3: 3.90623
  Sterimol/B4: 9.30578  Sterimol/L: 19.661 
 
 Surface and Volume Properties
  Accessible surface: 649.592  Positive charged surface: 425.902  Negative charged surface: 219.057  Volume: 328.75
  Hydrophobic surface: 374.267  Hydrophilic surface: 275.325
 
 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


MMs02614603
PEAKDALE-ZINC01739195