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TIMTEC-ZINC00156304

 MMsINC code: MMs03946084
Type: Neutral
Formula: C7H7N4S+
SMILES:   S=C([n+]1cc[nH]c1)n1ccnc1
InChI:   InChI=1/C7H6N4S/c12-7(10-3-1-8-5-10)11-4-2-9-6-11/h1-6H/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.227 g/mol  logS: -1.84784  SlogP: 0.18  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074907  Sterimol/B1: 2.69414  Sterimol/B2: 2.86622  Sterimol/B3: 3.19232
  Sterimol/B4: 5.02998  Sterimol/L: 11.586 
 
 Surface and Volume Properties
  Accessible surface: 350.749  Positive charged surface: 249.365  Negative charged surface: 101.384  Volume: 160.25
  Hydrophobic surface: 154.153  Hydrophilic surface: 196.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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.