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NCID-ZINC04715101

 MMsINC code: MMs02396081
Type: Neutral
Formula: C6H3N5S
SMILES:   S(C#N)c1ncnc2[nH]cnc12
InChI:   InChI=1/C6H3N5S/c7-1-12-6-4-5(9-2-8-4)10-3-11-6/h2-3H,(H,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.191 g/mol  logS: -3.23793  SlogP: 0.926084  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.18908e-06  Sterimol/B1: 2.18243  Sterimol/B2: 2.18757  Sterimol/B3: 3.02235
  Sterimol/B4: 5.36472  Sterimol/L: 11.5156 
 
 Surface and Volume Properties
  Accessible surface: 335.238  Positive charged surface: 210.451  Negative charged surface: 124.787  Volume: 146.75
  Hydrophobic surface: 141.559  Hydrophilic surface: 193.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.