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


ASINEX-ZINC00073495

 MMsINC code: MMs00069454
Type: Neutral
Formula: C14H12Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1OC(C(=O)Nc1cccnc1)C
InChI:   InChI=1/C14H12Cl2N2O2/c1-9(14(19)18-11-3-2-6-17-8-11)20-13-5-4-10(15)7-12(13)16/h2-9H,1H3,(H,18,19)/t9-/m1/s1

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)=90.7994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.168 g/mol  logS: -3.96934  SlogP: 3.7944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539104  Sterimol/B1: 2.24065  Sterimol/B2: 2.52214  Sterimol/B3: 4.78557
  Sterimol/B4: 6.26894  Sterimol/L: 17.3961 
 
 Surface and Volume Properties
  Accessible surface: 528.614  Positive charged surface: 265.802  Negative charged surface: 262.812  Volume: 268.875
  Hydrophobic surface: 453.683  Hydrophilic surface: 74.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.