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


MAYBRIDGE-ZINC00111990

 MMsINC code: MMs02133639
Type: Neutral
Formula: C12H10N2O5
SMILES:   o1nc(C)c(C(Oc2ccc([N+](=O)[O-])cc2)=O)c1C
InChI:   InChI=1/C12H10N2O5/c1-7-11(8(2)19-13-7)12(15)18-10-5-3-9(4-6-10)14(16)17/h3-6H,1-2H3

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)=86.4293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.221 g/mol  logS: -3.5623  SlogP: 2.41884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278874  Sterimol/B1: 2.05955  Sterimol/B2: 2.90896  Sterimol/B3: 2.97942
  Sterimol/B4: 7.09967  Sterimol/L: 14.2281 
 
 Surface and Volume Properties
  Accessible surface: 460.929  Positive charged surface: 190.77  Negative charged surface: 270.159  Volume: 225.25
  Hydrophobic surface: 321.644  Hydrophilic surface: 139.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.