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CHEMBRIDGE-ZINC04729151

 MMsINC code: MMs00780991
Type: Neutral
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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Potential Energy
Epot(MMFF94)=58.0751 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: 0.120959  Sterimol/B1: 2.80699  Sterimol/B2: 3.6644  Sterimol/B3: 4.72948
  Sterimol/B4: 7.60581  Sterimol/L: 14.5999 
 
 Surface and Volume Properties
  Accessible surface: 570.146  Positive charged surface: 390.983  Negative charged surface: 179.163  Volume: 308.125
  Hydrophobic surface: 306.208  Hydrophilic surface: 263.938
 
 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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Ions/Tautomers related molecules


MMs00780992
CHEMBRIDGE-ZINC04729151