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


CHEMBRIDGE-ZINC04958109

 MMsINC code: MMs00815776
Type: Neutral
Formula: C12H14N2O3
SMILES:   O(CC(O)=O)c1cc2c([nH]cc2CCN)cc1
InChI:   InChI=1/C12H14N2O3/c13-4-3-8-6-14-11-2-1-9(5-10(8)11)17-7-12(15)16/h1-2,5-6,14H,3-4,7,13H2,(H,15,16)

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)=41.0131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.255 g/mol  logS: -1.44739  SlogP: 1.13247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328082  Sterimol/B1: 2.57276  Sterimol/B2: 3.02876  Sterimol/B3: 3.50134
  Sterimol/B4: 6.05165  Sterimol/L: 14.2259 
 
 Surface and Volume Properties
  Accessible surface: 463.268  Positive charged surface: 305.862  Negative charged surface: 152.685  Volume: 219.375
  Hydrophobic surface: 238.964  Hydrophilic surface: 224.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.