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NCID-ZINC01723414

 MMsINC code: MMs02347698
Type: Neutral
Formula: C8H9N3OS
SMILES:   S(C)C=1NC(=O)c2ccn(c2N=1)C
InChI:   InChI=1/C8H9N3OS/c1-11-4-3-5-6(11)9-8(13-2)10-7(5)12/h3-4H,1-2H3,(H,9,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.394274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.246 g/mol  logS: -1.88778  SlogP: 1.4782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265509  Sterimol/B1: 1.97701  Sterimol/B2: 2.37722  Sterimol/B3: 2.51306
  Sterimol/B4: 7.66378  Sterimol/L: 11.177 
 
 Surface and Volume Properties
  Accessible surface: 381.5  Positive charged surface: 217.809  Negative charged surface: 163.691  Volume: 175.25
  Hydrophobic surface: 229.67  Hydrophilic surface: 151.83
 
 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.