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PUBCHEM-ZINC06320684

 MMsINC code: MMs03672175
Type: Neutral
Formula: C7H8N6S
SMILES:   S=C(Nc1n(cnc-2ncnc1-2)C)N
InChI:   InChI=1/C7H8N6S/c1-13-3-11-5-4(9-2-10-5)6(13)12-7(8)14/h2-3H,1H3,(H3,8,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.249 g/mol  logS: -2.86158  SlogP: 0.3296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106811  Sterimol/B1: 2.52282  Sterimol/B2: 2.63165  Sterimol/B3: 4.53943
  Sterimol/B4: 6.52872  Sterimol/L: 10.2295 
 
 Surface and Volume Properties
  Accessible surface: 372.765  Positive charged surface: 250.879  Negative charged surface: 121.886  Volume: 179
  Hydrophobic surface: 148.645  Hydrophilic surface: 224.12
 
 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.