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


CHEMBRIDGE-ZINC02131460

 MMsINC code: MMs00702863
Type: Neutral
Formula: C14H11N3O4
SMILES:   Oc1ccc([N+](=O)[O-])cc1\C=N\c1ccccc1C(=O)N
InChI:   InChI=1/C14H11N3O4/c15-14(19)11-3-1-2-4-12(11)16-8-9-7-10(17(20)21)5-6-13(9)18/h1-8,18H,(H2,15,19)/b16-8+

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)=94.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.259 g/mol  logS: -3.99002  SlogP: 2.1499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577385  Sterimol/B1: 3.2447  Sterimol/B2: 3.29218  Sterimol/B3: 3.55148
  Sterimol/B4: 6.22301  Sterimol/L: 15.1353 
 
 Surface and Volume Properties
  Accessible surface: 491.797  Positive charged surface: 260.114  Negative charged surface: 231.684  Volume: 249.5
  Hydrophobic surface: 278.223  Hydrophilic surface: 213.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.