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PUBCHEM-ZINC03345903

 MMsINC code: MMs03012081
Type: Neutral
Formula: C16H11N7OS
SMILES:   s1cc(nc1NC(=O)c1ccccc1-n1nnnc1)-c1ncccc1
InChI:   InChI=1/C16H11N7OS/c24-15(11-5-1-2-7-14(11)23-10-18-21-22-23)20-16-19-13(9-25-16)12-6-3-4-8-17-12/h1-10H,(H,19,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.378 g/mol  logS: -3.60053  SlogP: 2.4331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349185  Sterimol/B1: 2.5303  Sterimol/B2: 3.20037  Sterimol/B3: 3.63583
  Sterimol/B4: 7.87029  Sterimol/L: 17.136 
 
 Surface and Volume Properties
  Accessible surface: 565.461  Positive charged surface: 292.177  Negative charged surface: 240.971  Volume: 300.875
  Hydrophobic surface: 465.09  Hydrophilic surface: 100.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.