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ASINEX-ZINC00807070

 MMsINC code: MMs00173245
Type: Neutral
Formula: C12H9N3OS
SMILES:   s1cccc1C(=O)n1c2c(nc1N)cccc2
InChI:   InChI=1/C12H9N3OS/c13-12-14-8-4-1-2-5-9(8)15(12)11(16)10-6-3-7-17-10/h1-7H,(H2,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.29 g/mol  logS: -3.98309  SlogP: 2.3685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118455  Sterimol/B1: 3.24478  Sterimol/B2: 3.5562  Sterimol/B3: 4.17802
  Sterimol/B4: 6.4668  Sterimol/L: 12.7744 
 
 Surface and Volume Properties
  Accessible surface: 435.698  Positive charged surface: 208.85  Negative charged surface: 226.848  Volume: 217
  Hydrophobic surface: 309.312  Hydrophilic surface: 126.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.