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PUBCHEM-ZINC00408390

 MMsINC code: MMs02677793
Type: Neutral
Formula: C14H12N6OS
SMILES:   s1ccnc1NC(=O)c1nc(nc(N)c1-c1ccccc1)N
InChI:   InChI=1/C14H12N6OS/c15-11-9(8-4-2-1-3-5-8)10(18-13(16)19-11)12(21)20-14-17-6-7-22-14/h1-7H,(H,17,20,21)(H4,15,16,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.357 g/mol  logS: -4.66316  SlogP: 2.0168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063791  Sterimol/B1: 2.56425  Sterimol/B2: 3.39779  Sterimol/B3: 3.40006
  Sterimol/B4: 10.271  Sterimol/L: 14.1447 
 
 Surface and Volume Properties
  Accessible surface: 521.154  Positive charged surface: 338.684  Negative charged surface: 181.097  Volume: 270.625
  Hydrophobic surface: 294.317  Hydrophilic surface: 226.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.