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PUBCHEM-ZINC03369355

 MMsINC code: MMs03012555
Type: Neutral
Formula: C15H11N7OS
SMILES:   s1cc(nc1NC(=O)c1nc2n(n1)C(=CC=N2)C)-c1ncccc1
InChI:   InChI=1/C15H11N7OS/c1-9-5-7-17-14-19-12(21-22(9)14)13(23)20-15-18-11(8-24-15)10-4-2-3-6-16-10/h2-8H,1H3,(H,18,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.367 g/mol  logS: -3.74256  SlogP: 2.6256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00165031  Sterimol/B1: 2.37278  Sterimol/B2: 2.37731  Sterimol/B3: 3.19993
  Sterimol/B4: 6.12343  Sterimol/L: 19.083 
 
 Surface and Volume Properties
  Accessible surface: 569.752  Positive charged surface: 337.052  Negative charged surface: 232.7  Volume: 294.625
  Hydrophobic surface: 385.257  Hydrophilic surface: 184.495
 
 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.