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


ASINEX-ZINC04905266

 MMsINC code: MMs00400787
Type: Neutral
Formula: C11H8N2O4
SMILES:   O1c2c(OC1)cc1NC(=O)C(=Cc1c2)\C=N\O
InChI:   InChI=1/C11H8N2O4/c14-11-7(4-12-15)1-6-2-9-10(17-5-16-9)3-8(6)13-11/h1-4,15H,5H2,(H,13,14)/b12-4+

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)=61.0761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.195 g/mol  logS: -2.02765  SlogP: 1.2108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00716339  Sterimol/B1: 2.20672  Sterimol/B2: 2.80535  Sterimol/B3: 2.8205
  Sterimol/B4: 5.06849  Sterimol/L: 15.0677 
 
 Surface and Volume Properties
  Accessible surface: 410.946  Positive charged surface: 264.239  Negative charged surface: 146.707  Volume: 195.625
  Hydrophobic surface: 198.177  Hydrophilic surface: 212.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.