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


AURORAFEINCHEMIE-ZINC06740843

 MMsINC code: MMs00480622
Type: Neutral
Formula: C14H9N3O4
SMILES:   O1c2cc(ccc2OC1)-c1nc2n(C=C([N+](=O)[O-])C=C2)c1
InChI:   InChI=1/C14H9N3O4/c18-17(19)10-2-4-14-15-11(7-16(14)6-10)9-1-3-12-13(5-9)21-8-20-12/h1-7H,8H2

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)=73.7566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.243 g/mol  logS: -3.79226  SlogP: 2.3807  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00407001  Sterimol/B1: 2.30046  Sterimol/B2: 2.67326  Sterimol/B3: 2.69488
  Sterimol/B4: 5.91699  Sterimol/L: 16.8989 
 
 Surface and Volume Properties
  Accessible surface: 473.744  Positive charged surface: 236.594  Negative charged surface: 237.149  Volume: 240
  Hydrophobic surface: 299.717  Hydrophilic surface: 174.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.