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ENAMINE-ZINC04207345

 MMsINC code: MMs01534927
Type: Neutral
Formula: C6H9N3OS
SMILES:   s1cc(nc1CC(=O)NN)C
InChI:   InChI=1/C6H9N3OS/c1-4-3-11-6(8-4)2-5(10)9-7/h3H,2,7H2,1H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.224 g/mol  logS: -0.69324  SlogP: -0.01611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766953  Sterimol/B1: 2.33735  Sterimol/B2: 2.89436  Sterimol/B3: 3.47474
  Sterimol/B4: 5.035  Sterimol/L: 12.3386 
 
 Surface and Volume Properties
  Accessible surface: 366.68  Positive charged surface: 222.09  Negative charged surface: 144.59  Volume: 151.625
  Hydrophobic surface: 223.178  Hydrophilic surface: 143.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.