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PUBCHEM-ZINC06578431

 MMsINC code: MMs03806028
Type: Neutral
Formula: C19H13N5S
SMILES:   s1c2c(nc1-c1ccc(N=NN=Nc3ccccc3)cc1)cccc2
InChI:   InChI=1/C19H13N5S/c1-2-6-15(7-3-1)21-23-24-22-16-12-10-14(11-13-16)19-20-17-8-4-5-9-18(17)25-19/h1-13H/b23-21+,24-22+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.414 g/mol  logS: -6.79979  SlogP: 6.7459  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.6059e-07  Sterimol/B1: 2.17721  Sterimol/B2: 2.19279  Sterimol/B3: 4.06216
  Sterimol/B4: 4.80934  Sterimol/L: 22.3165 
 
 Surface and Volume Properties
  Accessible surface: 627.028  Positive charged surface: 293.047  Negative charged surface: 312.748  Volume: 320.625
  Hydrophobic surface: 602.844  Hydrophilic surface: 24.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.