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PUBCHEM-ZINC05932639

 MMsINC code: MMs03450552
Type: Neutral
Formula: C6H7N5S
SMILES:   S=C1N=C(N)c2c(n(nc2)C)N1
InChI:   InChI=1/C6H7N5S/c1-11-5-3(2-8-11)4(7)9-6(12)10-5/h2H,1H3,(H3,7,9,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.9577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.223 g/mol  logS: -2.01493  SlogP: 0.195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170795  Sterimol/B1: 2.33392  Sterimol/B2: 2.51297  Sterimol/B3: 4.04507
  Sterimol/B4: 6.4084  Sterimol/L: 10.3188 
 
 Surface and Volume Properties
  Accessible surface: 352.228  Positive charged surface: 215.046  Negative charged surface: 137.182  Volume: 152.625
  Hydrophobic surface: 143.849  Hydrophilic surface: 208.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.