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CHEMBRIDGE-ZINC00451342

 MMsINC code: MMs00618885
Type: Tautomer
Formula: C18H12N4S
SMILES:   s1cc(nc1)-c1nc2c(n1Cc1ccccc1C#N)cccc2
InChI:   InChI=1/C18H12N4S/c19-9-13-5-1-2-6-14(13)10-22-17-8-4-3-7-15(17)21-18(22)16-11-23-12-20-16/h1-8,11-12H,10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.388 g/mol  logS: -5.34151  SlogP: 4.34618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168782  Sterimol/B1: 2.18427  Sterimol/B2: 4.07448  Sterimol/B3: 5.18452
  Sterimol/B4: 8.04089  Sterimol/L: 12.6536 
 
 Surface and Volume Properties
  Accessible surface: 513.316  Positive charged surface: 255.209  Negative charged surface: 258.106  Volume: 295.375
  Hydrophobic surface: 404.956  Hydrophilic surface: 108.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00618884
CHEMBRIDGE-ZINC00451342