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NANOSIN-ZINC03910433

 MMsINC code: MMs02204068
Type: Neutral
Formula: C15H15N3O6
SMILES:   Oc1c(\C=N\NC(=O)c2cc(O)c(O)c(O)c2)c(cnc1C)CO
InChI:   InChI=1/C15H15N3O6/c1-7-13(22)10(9(6-19)4-16-7)5-17-18-15(24)8-2-11(20)14(23)12(21)3-8/h2-5,19-23H,6H2,1H3,(H,18,24)/b17-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.3 g/mol  logS: -0.91662  SlogP: 0.73502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00745981  Sterimol/B1: 2.08736  Sterimol/B2: 2.36973  Sterimol/B3: 2.512
  Sterimol/B4: 8.58563  Sterimol/L: 16.4423 
 
 Surface and Volume Properties
  Accessible surface: 570.74  Positive charged surface: 392.03  Negative charged surface: 178.71  Volume: 285
  Hydrophobic surface: 269.05  Hydrophilic surface: 301.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.