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NCID-ZINC01723411

 MMsINC code: MMs02347695
Type: Neutral
Formula: C8H9N3OS
SMILES:   S(C)C1=NC(=O)c2cc[nH]c2N1C
InChI:   InChI=1/C8H9N3OS/c1-11-6-5(3-4-9-6)7(12)10-8(11)13-2/h3-4,9H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.246 g/mol  logS: -1.88778  SlogP: 1.3237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224387  Sterimol/B1: 1.969  Sterimol/B2: 2.38117  Sterimol/B3: 2.51284
  Sterimol/B4: 7.17446  Sterimol/L: 12.2779 
 
 Surface and Volume Properties
  Accessible surface: 377.065  Positive charged surface: 215.119  Negative charged surface: 161.945  Volume: 174.5
  Hydrophobic surface: 231.188  Hydrophilic surface: 145.877
 
 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.