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NCID-ZINC05850891

 MMsINC code: MMs02507853
Type: Neutral
Formula: C14H13N5S
SMILES:   s1c2c(nc1N\N=C(\C)/c1ncnc(c1)C)cccc2
InChI:   InChI=1/C14H13N5S/c1-9-7-12(16-8-15-9)10(2)18-19-14-17-11-5-3-4-6-13(11)20-14/h3-8H,1-2H3,(H,17,19)/b18-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.359 g/mol  logS: -3.96909  SlogP: 3.23082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00550459  Sterimol/B1: 1.969  Sterimol/B2: 2.17821  Sterimol/B3: 2.51213
  Sterimol/B4: 7.75967  Sterimol/L: 16.628 
 
 Surface and Volume Properties
  Accessible surface: 528.293  Positive charged surface: 318.487  Negative charged surface: 209.806  Volume: 263.25
  Hydrophobic surface: 405.332  Hydrophilic surface: 122.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.