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ASINEX-ZINC00851705

MMsINC code: MMs00192828

Type: Neutral
Formula: C21H19F3N9+
SMILES:   FC(F)(F)c1[nH+]c2c(n1-c1nc(nc(n1)-n1nc(cc1C)C)-n1nc(cc1C)C)c
ccc2
InChI:   InChI=1/C21H18F3N9/c1-11-9-13(3)32(29-11)19-26-18(27-20(28-19)33-14(4)10-12(2)30-33)31-16-8-6-5-7-15(16)25-17(31)21(22,23)24/h5-10H,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=61.2102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.44 g/mol  logS: -6.81835  SlogP: 3.56498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133883  Sterimol/B1: 2.58574  Sterimol/B2: 2.61426  Sterimol/B3: 3.0029
  Sterimol/B4: 11.0664  Sterimol/L: 16.1374 
 
 Surface and Volume Properties
  Accessible surface: 672.131  Positive charged surface: 389.987  Negative charged surface: 282.144  Volume: 400.5
  Hydrophobic surface: 489.056  Hydrophilic surface: 183.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0

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Ions/Tautomers related molecules


MMs00192829
ASINEX-ZINC00851705