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IBS-ZINC02323675

 MMsINC code: MMs01832274
Type: Neutral
Formula: C22H20FN6+
SMILES:   Fc1ccc(-n2nc(c3c2[nH+]c(N)c(C#N)c3-c2ccc(N(C)C)cc2)C)cc1
InChI:   InChI=1/C22H19FN6/c1-13-19-20(14-4-8-16(9-5-14)28(2)3)18(12-24)21(25)26-22(19)29(27-13)17-10-6-15(23)7-11-17/h4-11H,1-3H3,(H2,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.442 g/mol  logS: -6.68523  SlogP: 3.474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545805  Sterimol/B1: 2.5225  Sterimol/B2: 3.47269  Sterimol/B3: 3.89352
  Sterimol/B4: 8.69386  Sterimol/L: 18.7504 
 
 Surface and Volume Properties
  Accessible surface: 642.505  Positive charged surface: 424.023  Negative charged surface: 214.547  Volume: 371.625
  Hydrophobic surface: 500.982  Hydrophilic surface: 141.523
 
 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


MMs01832275
IBS-ZINC02323675