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CHEMBRIDGE-ZINC04729151

 MMsINC code: MMs00780992
Type: Tautomer
Formula: C16H19N3O6
SMILES:   O=C\1N(Cc2ccccc2)C(=O)NC(=O)/C/1=C/NC(CO)(CO)CO
InChI:   InChI=1/C16H19N3O6/c20-8-16(9-21,10-22)17-6-12-13(23)18-15(25)19(14(12)24)7-11-4-2-1-3-5-11/h1-6,17,20-22H,7-10H2,(H,18,23,25)/b12-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.343 g/mol  logS: -1.63118  SlogP: -1.2794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103418  Sterimol/B1: 2.95363  Sterimol/B2: 2.999  Sterimol/B3: 5.04476
  Sterimol/B4: 6.5289  Sterimol/L: 16.1858 
 
 Surface and Volume Properties
  Accessible surface: 574.876  Positive charged surface: 393.371  Negative charged surface: 181.505  Volume: 309.875
  Hydrophobic surface: 308.72  Hydrophilic surface: 266.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs00780991
CHEMBRIDGE-ZINC04729151