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ENAMINE-ZINC03446462

 MMsINC code: MMs01447765
Type: Neutral
Formula: C17H12N6OS
SMILES:   s1cc(nc1NC(=O)c1ccccc1-n1nnnc1)-c1ccccc1
InChI:   InChI=1/C17H12N6OS/c24-16(13-8-4-5-9-15(13)23-11-18-21-22-23)20-17-19-14(10-25-17)12-6-2-1-3-7-12/h1-11H,(H,19,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.39 g/mol  logS: -4.88987  SlogP: 3.0381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335766  Sterimol/B1: 2.46691  Sterimol/B2: 4.27231  Sterimol/B3: 4.40003
  Sterimol/B4: 5.96275  Sterimol/L: 17.1661 
 
 Surface and Volume Properties
  Accessible surface: 573.018  Positive charged surface: 269.499  Negative charged surface: 270.502  Volume: 307.875
  Hydrophobic surface: 487.836  Hydrophilic surface: 85.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.