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


ASINEX-ZINC04943930

 MMsINC code: MMs00408492
Type: Neutral
Formula: C11H12N2O3
SMILES:   Oc1cc2n(CCC(O)=O)c(nc2cc1)C
InChI:   InChI=1/C11H12N2O3/c1-7-12-9-3-2-8(14)6-10(9)13(7)5-4-11(15)16/h2-3,6,14H,4-5H2,1H3,(H,15,16)

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)=14.4291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.228 g/mol  logS: -1.20669  SlogP: 1.79142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692004  Sterimol/B1: 2.47348  Sterimol/B2: 2.62849  Sterimol/B3: 3.05659
  Sterimol/B4: 7.2464  Sterimol/L: 12.5013 
 
 Surface and Volume Properties
  Accessible surface: 427.273  Positive charged surface: 254.296  Negative charged surface: 172.977  Volume: 202.5
  Hydrophobic surface: 249.503  Hydrophilic surface: 177.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00408493
ASINEX-ZINC04943930