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


AURORAFEINCHEMIE-ZINC06740897

 MMsINC code: MMs00480701
Type: Neutral
Formula: C14H9N3O3
SMILES:   O1c2cc(ccc2OC1)-c1nc2n(C=CC=N2)c1C=O
InChI:   InChI=1/C14H9N3O3/c18-7-10-13(16-14-15-4-1-5-17(10)14)9-2-3-11-12(6-9)20-8-19-11/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)=71.0785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.244 g/mol  logS: -3.57241  SlogP: 2.2779  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0232954  Sterimol/B1: 2.84537  Sterimol/B2: 2.97222  Sterimol/B3: 3.60634
  Sterimol/B4: 4.84988  Sterimol/L: 15.2517 
 
 Surface and Volume Properties
  Accessible surface: 458.566  Positive charged surface: 278.969  Negative charged surface: 179.597  Volume: 231.625
  Hydrophobic surface: 270.918  Hydrophilic surface: 187.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.