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PEAKDALE-ZINC01738889

 MMsINC code: MMs02614531
Type: Tautomer
Formula: C21H19FN6
SMILES:   Fc1ccc(cc1)-c1nc(nc(NCCCn2ccnc2)c1)-c1cccnc1
InChI:   InChI=1/C21H19FN6/c22-18-6-4-16(5-7-18)19-13-20(25-9-2-11-28-12-10-24-15-28)27-21(26-19)17-3-1-8-23-14-17/h1,3-8,10,12-15H,2,9,11H2,(H,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.423 g/mol  logS: -5.00748  SlogP: 4.3098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214648  Sterimol/B1: 2.52777  Sterimol/B2: 3.50951  Sterimol/B3: 3.70929
  Sterimol/B4: 12.4824  Sterimol/L: 17.7133 
 
 Surface and Volume Properties
  Accessible surface: 665.454  Positive charged surface: 436.156  Negative charged surface: 218.226  Volume: 357.125
  Hydrophobic surface: 555.513  Hydrophilic surface: 109.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs02614530
PEAKDALE-ZINC01738889