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ASINEX-ZINC04838388

 MMsINC code: MMs00376676
Type: Neutral
Formula: C9H11N3O3S
SMILES:   s1ccnc1NC(=O)C(=O)NCCOC=C
InChI:   InChI=1/C9H11N3O3S/c1-2-15-5-3-10-7(13)8(14)12-9-11-4-6-16-9/h2,4,6H,1,3,5H2,(H,10,13)(H,11,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.271 g/mol  logS: -1.51475  SlogP: 0.3579  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.026308  Sterimol/B1: 2.1066  Sterimol/B2: 2.3022  Sterimol/B3: 3.67445
  Sterimol/B4: 6.27364  Sterimol/L: 15.7238 
 
 Surface and Volume Properties
  Accessible surface: 472.216  Positive charged surface: 289.06  Negative charged surface: 183.156  Volume: 211.875
  Hydrophobic surface: 295.386  Hydrophilic surface: 176.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.