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


NCID-ZINC01602974

 MMsINC code: MMs02255725
Type: Neutral
Formula: C15H15N3O6
SMILES:   O(CC(N)COc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H15N3O6/c16-11(9-23-14-5-1-12(2-6-14)17(19)20)10-24-15-7-3-13(4-8-15)18(21)22/h1-8,11H,9-10,16H2

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)=111.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.3 g/mol  logS: -4.5518  SlogP: 2.2881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132278  Sterimol/B1: 2.20875  Sterimol/B2: 3.52942  Sterimol/B3: 3.55468
  Sterimol/B4: 5.10873  Sterimol/L: 20.4196 
 
 Surface and Volume Properties
  Accessible surface: 577.292  Positive charged surface: 274.716  Negative charged surface: 302.576  Volume: 286
  Hydrophobic surface: 352.651  Hydrophilic surface: 224.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02255726
NCID-ZINC01602974