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PUBCHEM-ZINC01559198

 MMsINC code: MMs02814474
Type: Neutral
Formula: C6H8N4S
SMILES:   S=C(N)c1cnc(nc1N)C
InChI:   InChI=1/C6H8N4S/c1-3-9-2-4(6(8)11)5(7)10-3/h2H,1H3,(H2,8,11)(H2,7,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.224 g/mol  logS: -1.61768  SlogP: 0.00142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833951  Sterimol/B1: 2.78165  Sterimol/B2: 3.84098  Sterimol/B3: 4.34751
  Sterimol/B4: 4.36722  Sterimol/L: 10.6695 
 
 Surface and Volume Properties
  Accessible surface: 350.667  Positive charged surface: 217.639  Negative charged surface: 133.027  Volume: 150.875
  Hydrophobic surface: 127.458  Hydrophilic surface: 223.209
 
 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.