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AURORAFEINCHEMIE-ZINC05544051

 MMsINC code: MMs00476128
Type: Neutral
Formula: C22H16F3N4+
SMILES:   FC(F)(F)c1cc(NC=2n3c([nH+]c4c3cccc4)C(=C3C=2CCC3)C#N)ccc1
InChI:   InChI=1/C22H15F3N4/c23-22(24,25)13-5-3-6-14(11-13)27-20-16-8-4-7-15(16)17(12-26)21-28-18-9-1-2-10-19(18)29(20)21/h1-3,5-6,9-11,27H,4,7-8H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.392 g/mol  logS: -6.55641  SlogP: 5.54108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118934  Sterimol/B1: 2.43194  Sterimol/B2: 2.5889  Sterimol/B3: 5.31723
  Sterimol/B4: 9.63318  Sterimol/L: 15.0711 
 
 Surface and Volume Properties
  Accessible surface: 603.853  Positive charged surface: 316.269  Negative charged surface: 287.584  Volume: 349.75
  Hydrophobic surface: 383.22  Hydrophilic surface: 220.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00476129
AURORAFEINCHEMIE-ZINC05544051