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


CHEMBRIDGE-ZINC00432063

 MMsINC code: MMs00612838
Type: Neutral
Formula: C14H14N2O3
SMILES:   OC=1c2c(N(CC=C)C(=O)C=1C(=O)NC)cccc2
InChI:   InChI=1/C14H14N2O3/c1-3-8-16-10-7-5-4-6-9(10)12(17)11(14(16)19)13(18)15-2/h3-7,17H,1,8H2,2H3,(H,15,18)

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)=53.1009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.277 g/mol  logS: -2.46167  SlogP: 1.2343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669578  Sterimol/B1: 2.54063  Sterimol/B2: 3.56457  Sterimol/B3: 5.28183
  Sterimol/B4: 6.17557  Sterimol/L: 12.8546 
 
 Surface and Volume Properties
  Accessible surface: 474.83  Positive charged surface: 303.199  Negative charged surface: 171.63  Volume: 244.375
  Hydrophobic surface: 313.308  Hydrophilic surface: 161.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.