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


ASINEX-ZINC00291092

 MMsINC code: MMs00110626
Type: Tautomer
Formula: C13H12N2O5
SMILES:   O=C1/C(=C(/O)\C)/C(N(C)C1=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H12N2O5/c1-7(16)10-11(14(2)13(18)12(10)17)8-3-5-9(6-4-8)15(19)20/h3-6,11,16H,1-2H3/b10-7-/t11-/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)=83.9369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.248 g/mol  logS: -2.89229  SlogP: 1.6045  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.21696  Sterimol/B1: 2.50329  Sterimol/B2: 3.04094  Sterimol/B3: 4.0842
  Sterimol/B4: 7.87445  Sterimol/L: 12.3951 
 
 Surface and Volume Properties
  Accessible surface: 449.424  Positive charged surface: 223.873  Negative charged surface: 225.552  Volume: 238.125
  Hydrophobic surface: 242.226  Hydrophilic surface: 207.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:  
   
Parent related molecule:


MMs00110623
ASINEX-ZINC00291092