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ASINEX-ZINC00053316

 MMsINC code: MMs00065804
Type: Neutral
Formula: C9H5N3OS
SMILES:   s1c2c(nc1/C(=N\O)/C#N)cccc2
InChI:   InChI=1/C9H5N3OS/c10-5-7(12-13)9-11-6-3-1-2-4-8(6)14-9/h1-4,13H/b12-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.225 g/mol  logS: -2.39931  SlogP: 1.99818  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.86299e-08  Sterimol/B1: 2.18346  Sterimol/B2: 2.18654  Sterimol/B3: 3.68211
  Sterimol/B4: 4.76729  Sterimol/L: 12.727 
 
 Surface and Volume Properties
  Accessible surface: 391.281  Positive charged surface: 178.654  Negative charged surface: 212.627  Volume: 174.75
  Hydrophobic surface: 210.589  Hydrophilic surface: 180.692
 
 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.