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ALFAAESAR-ZINC04269753

 MMsINC code: MMs00024670
Type: Neutral
Formula: C13H9N3S
SMILES:   S=C=Nc1ccc(N=Nc2ccccc2)cc1
InChI:   InChI=1/C13H9N3S/c17-10-14-11-6-8-13(9-7-11)16-15-12-4-2-1-3-5-12/h1-9H/b16-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.302 g/mol  logS: -4.46127  SlogP: 4.8363  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.20319e-07  Sterimol/B1: 2.33061  Sterimol/B2: 2.33539  Sterimol/B3: 4.21988
  Sterimol/B4: 4.6101  Sterimol/L: 16.3881 
 
 Surface and Volume Properties
  Accessible surface: 471.397  Positive charged surface: 209.649  Negative charged surface: 261.749  Volume: 228.375
  Hydrophobic surface: 358.045  Hydrophilic surface: 113.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.