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ASINEX-ZINC04512549

 MMsINC code: MMs00346891
Type: Neutral
Formula: C17H18F3N6+
SMILES:   FC(F)(F)c1n2N=C(N3CC[NH+](CC3)Cc3ccccc3)C=Cc2nn1
InChI:   InChI=1/C17H17F3N6/c18-17(19,20)16-22-21-14-6-7-15(23-26(14)16)25-10-8-24(9-11-25)12-13-4-2-1-3-5-13/h1-7H,8-12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.367 g/mol  logS: -3.28931  SlogP: 1.4639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489603  Sterimol/B1: 2.68749  Sterimol/B2: 4.38273  Sterimol/B3: 4.38473
  Sterimol/B4: 4.66152  Sterimol/L: 17.5772 
 
 Surface and Volume Properties
  Accessible surface: 584.932  Positive charged surface: 326.311  Negative charged surface: 258.621  Volume: 321.375
  Hydrophobic surface: 392.358  Hydrophilic surface: 192.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs00346892
ASINEX-ZINC04512549