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


MAYBRIDGE-ZINC01044636

 MMsINC code: MMs02155648
Type: Neutral
Formula: C19H12Cl2N2O3
SMILES:   Clc1cccc(Cl)c1-c1noc(C)c1C(Oc1ccc(cc1)CC#N)=O
InChI:   InChI=1/C19H12Cl2N2O3/c1-11-16(18(23-26-11)17-14(20)3-2-4-15(17)21)19(24)25-13-7-5-12(6-8-13)9-10-22/h2-8H,9H2,1H3

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)=102.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.222 g/mol  logS: -6.73484  SlogP: 5.24207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885315  Sterimol/B1: 2.20912  Sterimol/B2: 4.32424  Sterimol/B3: 4.73639
  Sterimol/B4: 10.3201  Sterimol/L: 14.6394 
 
 Surface and Volume Properties
  Accessible surface: 597.843  Positive charged surface: 255.738  Negative charged surface: 342.104  Volume: 331.5
  Hydrophobic surface: 480.776  Hydrophilic surface: 117.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.