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CHEMBLOCK-ZINC03627144

 MMsINC code: MMs00539067
Type: Tautomer
Formula: C21H19N7
SMILES:   n1c(nc(nc1NCC=C)-n1ccnc1)N(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H19N7/c1-2-13-23-19-24-20(27-15-14-22-16-27)26-21(25-19)28(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h2-12,14-16H,1,13H2,(H,23,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.432 g/mol  logS: -6.44533  SlogP: 4.125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988792  Sterimol/B1: 3.17411  Sterimol/B2: 4.28149  Sterimol/B3: 5.25053
  Sterimol/B4: 9.31371  Sterimol/L: 15.6906 
 
 Surface and Volume Properties
  Accessible surface: 662.382  Positive charged surface: 423.797  Negative charged surface: 238.585  Volume: 362.625
  Hydrophobic surface: 509.434  Hydrophilic surface: 152.948
 
 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:


MMs00539066
CHEMBLOCK-ZINC03627144