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


BACHEM-ZINC02526273

 MMsINC code: MMs00483447
Type: Neutral
Formula: C11H15N3O4
SMILES:   O(Cc1ccccc1)C(=O)NC(C(=O)NN)CO
InChI:   InChI=1/C11H15N3O4/c12-14-10(16)9(6-15)13-11(17)18-7-8-4-2-1-3-5-8/h1-5,9,15H,6-7,12H2,(H,13,17)(H,14,16)/t9-/m0/s1

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)=57.8607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.258 g/mol  logS: -1.66378  SlogP: -0.47  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545096  Sterimol/B1: 2.18898  Sterimol/B2: 3.46405  Sterimol/B3: 4.36869
  Sterimol/B4: 4.54477  Sterimol/L: 16.2981 
 
 Surface and Volume Properties
  Accessible surface: 501.17  Positive charged surface: 322.108  Negative charged surface: 179.062  Volume: 232.375
  Hydrophobic surface: 269.562  Hydrophilic surface: 231.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.