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


ASINEX-ZINC04674855

 MMsINC code: MMs00359148
Type: Neutral
Formula: C15H8N2O3
SMILES:   o1c(ccc1C=C(C#N)C#N)-c1cc(ccc1)C(O)=O
InChI:   InChI=1/C15H8N2O3/c16-8-10(9-17)6-13-4-5-14(20-13)11-2-1-3-12(7-11)15(18)19/h1-7H,(H,18,19)

Download   format file 
Drug Similarity  |  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)=40.2401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.24 g/mol  logS: -4.74474  SlogP: 3.07537  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.9795e-07  Sterimol/B1: 2.09719  Sterimol/B2: 2.09819  Sterimol/B3: 3.04391
  Sterimol/B4: 6.45103  Sterimol/L: 14.6122 
 
 Surface and Volume Properties
  Accessible surface: 476.512  Positive charged surface: 234.443  Negative charged surface: 242.069  Volume: 243.25
  Hydrophobic surface: 249.288  Hydrophilic surface: 227.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00359149
ASINEX-ZINC04674855