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


ENAMINE-ZINC03278088

 MMsINC code: MMs01346379
Type: Neutral
Formula: C12H11ClN2O2
SMILES:   Clc1n(nc(C)c1C(O)=O)Cc1ccccc1
InChI:   InChI=1/C12H11ClN2O2/c1-8-10(12(16)17)11(13)15(14-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,16,17)

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)=45.3288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.685 g/mol  logS: -2.81117  SlogP: 2.85782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126677  Sterimol/B1: 2.41451  Sterimol/B2: 3.18861  Sterimol/B3: 4.32239
  Sterimol/B4: 6.6662  Sterimol/L: 12.7767 
 
 Surface and Volume Properties
  Accessible surface: 453.226  Positive charged surface: 228.35  Negative charged surface: 224.876  Volume: 226.125
  Hydrophobic surface: 342.452  Hydrophilic surface: 110.774
 
 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


MMs01346380
ENAMINE-ZINC03278088