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PEAKDALE-ZINC01738993

 MMsINC code: MMs02614559
Type: Tautomer
Formula: C22H20FN5
SMILES:   Fc1ccccc1-c1nc(nc(NCCCn2ccnc2)c1)-c1ccccc1
InChI:   InChI=1/C22H20FN5/c23-19-10-5-4-9-18(19)20-15-21(25-11-6-13-28-14-12-24-16-28)27-22(26-20)17-7-2-1-3-8-17/h1-5,7-10,12,14-16H,6,11,13H2,(H,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.435 g/mol  logS: -6.26562  SlogP: 4.9148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020686  Sterimol/B1: 2.88124  Sterimol/B2: 3.53459  Sterimol/B3: 3.68438
  Sterimol/B4: 11.8676  Sterimol/L: 18.4513 
 
 Surface and Volume Properties
  Accessible surface: 664.991  Positive charged surface: 418.657  Negative charged surface: 235.219  Volume: 362.375
  Hydrophobic surface: 572.071  Hydrophilic surface: 92.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02614558
PEAKDALE-ZINC01738993