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ASINEX-ZINC05003150

 MMsINC code: MMs00432616
Type: Neutral
Formula: C13H15N3O6
SMILES:   O1C2N3C=CC(N=C3OC2C(OC(=O)C)C1COC(=O)C)=N
InChI:   InChI=1/C13H15N3O6/c1-6(17)19-5-8-10(20-7(2)18)11-12(21-8)16-4-3-9(14)15-13(16)22-11/h3-4,8,10-12,14H,5H2,1-2H3/b14-9-/t8-,10-,11+,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.278 g/mol  logS: -1.9903  SlogP: -0.23253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051995  Sterimol/B1: 2.13832  Sterimol/B2: 2.48198  Sterimol/B3: 3.47866
  Sterimol/B4: 9.81367  Sterimol/L: 15.1832 
 
 Surface and Volume Properties
  Accessible surface: 544.767  Positive charged surface: 328.042  Negative charged surface: 216.725  Volume: 266.5
  Hydrophobic surface: 330.221  Hydrophilic surface: 214.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00432617
ASINEX-ZINC05003150