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NCID-ZINC01695811

 MMsINC code: MMs02326661
Type: Neutral
Formula: C6H8N6S
SMILES:   s1nc2c(nc(nc2NC)NC)n1
InChI:   InChI=1/C6H8N6S/c1-7-4-3-5(12-13-11-3)10-6(8-2)9-4/h1-2H3,(H2,7,8,9,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.1569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.238 g/mol  logS: -2.06791  SlogP: 0.5647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255836  Sterimol/B1: 1.969  Sterimol/B2: 2.37475  Sterimol/B3: 2.3753
  Sterimol/B4: 7.89098  Sterimol/L: 10.9406 
 
 Surface and Volume Properties
  Accessible surface: 376.967  Positive charged surface: 326.092  Negative charged surface: 50.8747  Volume: 166.5
  Hydrophobic surface: 173.305  Hydrophilic surface: 203.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.