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


ASINEX-ZINC04943921

 MMsINC code: MMs00408483
Type: Neutral
Formula: C14H12N2O3
SMILES:   o1ccc(-c2onc(n2)-c2ccc(OC)cc2)c1C
InChI:   InChI=1/C14H12N2O3/c1-9-12(7-8-18-9)14-15-13(16-19-14)10-3-5-11(17-2)6-4-10/h3-8H,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)=72.1544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.261 g/mol  logS: -5.99999  SlogP: 3.31362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00597964  Sterimol/B1: 2.37424  Sterimol/B2: 2.51174  Sterimol/B3: 2.7502
  Sterimol/B4: 6.10767  Sterimol/L: 16.1106 
 
 Surface and Volume Properties
  Accessible surface: 488.516  Positive charged surface: 277.241  Negative charged surface: 211.275  Volume: 238.5
  Hydrophobic surface: 415.378  Hydrophilic surface: 73.138
 
 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.