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PUBCHEM-ZINC05439197

 MMsINC code: MMs03269562
Type: Neutral
Formula: C8H14N4S
SMILES:   s1ccnc1N\C(=N/C(C)(C)C)\N
InChI:   InChI=1/C8H14N4S/c1-8(2,3)12-6(9)11-7-10-4-5-13-7/h4-5H,1-3H3,(H3,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.294 g/mol  logS: -2.08195  SlogP: 1.6682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110963  Sterimol/B1: 2.31111  Sterimol/B2: 2.62214  Sterimol/B3: 4.90907
  Sterimol/B4: 5.05493  Sterimol/L: 12.6047 
 
 Surface and Volume Properties
  Accessible surface: 397.374  Positive charged surface: 253.177  Negative charged surface: 144.196  Volume: 188.625
  Hydrophobic surface: 257.515  Hydrophilic surface: 139.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.