logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ASINEX-ZINC00284528

 MMsINC code: MMs00108326
Type: Neutral
Formula: C16H19N3O5
SMILES:   O=C\1N(Cc2ccccc2)C(=O)NC(=O)/C/1=C/NC(CO)(CO)C
InChI:   InChI=1/C16H19N3O5/c1-16(9-20,10-21)17-7-12-13(22)18-15(24)19(14(12)23)8-11-5-3-2-4-6-11/h2-7,17,20-21H,8-10H2,1H3,(H,18,22,24)/b12-7-

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=45.6304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.344 g/mol  logS: -2.16093  SlogP: -0.2518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109036  Sterimol/B1: 2.90644  Sterimol/B2: 4.66061  Sterimol/B3: 5.3498
  Sterimol/B4: 5.84141  Sterimol/L: 14.5476 
 
 Surface and Volume Properties
  Accessible surface: 563.808  Positive charged surface: 370.594  Negative charged surface: 193.215  Volume: 302.375
  Hydrophobic surface: 321.836  Hydrophilic surface: 241.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00108327
ASINEX-ZINC00284528