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ASINEX-ZINC05003150

 MMsINC code: MMs00432617
Type: Tautomer
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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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9843 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: 0.0519832  Sterimol/B1: 2.1599  Sterimol/B2: 2.47725  Sterimol/B3: 3.47903
  Sterimol/B4: 9.92169  Sterimol/L: 15.013 
 
 Surface and Volume Properties
  Accessible surface: 543.358  Positive charged surface: 323.303  Negative charged surface: 220.055  Volume: 264.875
  Hydrophobic surface: 327.227  Hydrophilic surface: 216.131
 
 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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Parent related molecule:


MMs00432616
ASINEX-ZINC05003150