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NCID-ZINC01625492

 MMsINC code: MMs02272201
Type: Neutral
Formula: C11H9N5S
SMILES:   s1c2ncnc(N)c2nc1Nc1ccccc1
InChI:   InChI=1/C11H9N5S/c12-9-8-10(14-6-13-9)17-11(16-8)15-7-4-2-1-3-5-7/h1-6H,(H,15,16)(H2,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.294 g/mol  logS: -3.99155  SlogP: 2.4121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227685  Sterimol/B1: 2.62776  Sterimol/B2: 2.72692  Sterimol/B3: 3.35521
  Sterimol/B4: 4.40281  Sterimol/L: 13.6413 
 
 Surface and Volume Properties
  Accessible surface: 439.231  Positive charged surface: 273.832  Negative charged surface: 165.399  Volume: 214.5
  Hydrophobic surface: 233.933  Hydrophilic surface: 205.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.