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PUBCHEM-ZINC05161749

 MMsINC code: MMs03217206
Type: Neutral
Formula: C9H7N3OS
SMILES:   S1c2c(-n3c1nnc3)c(ccc2)CO
InChI:   InChI=1/C9H7N3OS/c13-4-6-2-1-3-7-8(6)12-5-10-11-9(12)14-7/h1-3,5,13H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.241 g/mol  logS: -2.67806  SlogP: 1.4906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175312  Sterimol/B1: 2.37246  Sterimol/B2: 2.37764  Sterimol/B3: 3.91635
  Sterimol/B4: 6.16267  Sterimol/L: 10.5824 
 
 Surface and Volume Properties
  Accessible surface: 361.231  Positive charged surface: 178.153  Negative charged surface: 183.078  Volume: 175.625
  Hydrophobic surface: 239.842  Hydrophilic surface: 121.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.