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NCID-ZINC01622164

 MMsINC code: MMs02269981
Type: Neutral
Formula: C7H8N4OS
SMILES:   S(C)c1[nH]c2ncnc(OC)c2n1
InChI:   InChI=1/C7H8N4OS/c1-12-6-4-5(8-3-9-6)11-7(10-4)13-2/h3H,1-2H3,(H,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.234 g/mol  logS: -3.45672  SlogP: 1.0834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205527  Sterimol/B1: 2.37688  Sterimol/B2: 2.37731  Sterimol/B3: 2.57471
  Sterimol/B4: 6.35506  Sterimol/L: 11.3364 
 
 Surface and Volume Properties
  Accessible surface: 385.457  Positive charged surface: 279.446  Negative charged surface: 106.011  Volume: 171
  Hydrophobic surface: 212.975  Hydrophilic surface: 172.482
 
 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.