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PEAKDALE-ZINC01739107

 MMsINC code: MMs02614585
Type: Tautomer
Formula: C21H19FN6
SMILES:   Fc1ccccc1-c1nc(nc(NCCCn2ccnc2)c1)-c1cccnc1
InChI:   InChI=1/C21H19FN6/c22-18-7-2-1-6-17(18)19-13-20(25-9-4-11-28-12-10-24-15-28)27-21(26-19)16-5-3-8-23-14-16/h1-3,5-8,10,12-15H,4,9,11H2,(H,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9837 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: 0.021433  Sterimol/B1: 2.78041  Sterimol/B2: 3.48873  Sterimol/B3: 3.72971
  Sterimol/B4: 11.9642  Sterimol/L: 17.7296 
 
 Surface and Volume Properties
  Accessible surface: 657.404  Positive charged surface: 443.837  Negative charged surface: 202.496  Volume: 357.125
  Hydrophobic surface: 548.895  Hydrophilic surface: 108.509
 
 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:


MMs02614584
PEAKDALE-ZINC01739107