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


CHEMBRIDGE-ZINC02891884

MMsINC code: MMs00736901

Type: Neutral
Formula: C16H15N3O4
SMILES:   O(C(=O)c1ccc(NC(=O)C(=O)Nc2ncccc2)cc1)CC
InChI:   InChI=1/C16H15N3O4/c1-2-23-16(22)11-6-8-12(9-7-11)18-14(20)15(21)19-13-5-3-4-10-17-13/h3-10H,2H2,1H3,(H,18,20)(H,17,19,21)

Download   format file 
Drug Similarity  |  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)=79.9349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.313 g/mol  logS: -3.34546  SlogP: 1.8355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00910503  Sterimol/B1: 2.49514  Sterimol/B2: 3.10412  Sterimol/B3: 3.15566
  Sterimol/B4: 4.48384  Sterimol/L: 21.0302 
 
 Surface and Volume Properties
  Accessible surface: 579.076  Positive charged surface: 369.511  Negative charged surface: 209.565  Volume: 288.5
  Hydrophobic surface: 407.632  Hydrophilic surface: 171.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.