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ASINEX-ZINC01870116

 MMsINC code: MMs00259293
Type: Neutral
Formula: C8H9N3O2S
SMILES:   s1ccnc1NC(=O)C(=O)NCC=C
InChI:   InChI=1/C8H9N3O2S/c1-2-3-9-6(12)7(13)11-8-10-4-5-14-8/h2,4-5H,1,3H2,(H,9,12)(H,10,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.2979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.245 g/mol  logS: -1.72714  SlogP: 0.3838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172373  Sterimol/B1: 2.26754  Sterimol/B2: 3.04087  Sterimol/B3: 3.17715
  Sterimol/B4: 4.22111  Sterimol/L: 15.0897 
 
 Surface and Volume Properties
  Accessible surface: 419.823  Positive charged surface: 242.215  Negative charged surface: 177.607  Volume: 184.875
  Hydrophobic surface: 224.688  Hydrophilic surface: 195.135
 
 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.