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


CHEMBRIDGE-ZINC00075889

 MMsINC code: MMs00586360
Type: Neutral
Formula: C13H12ClN3O3
SMILES:   Clc1ccc(cc1)C(=O)Nc1nc(OC)nc(OC)c1
InChI:   InChI=1/C13H12ClN3O3/c1-19-11-7-10(16-13(17-11)20-2)15-12(18)8-3-5-9(14)6-4-8/h3-7H,1-2H3,(H,15,16,17,18)

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)=30.4019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.71 g/mol  logS: -4.31704  SlogP: 2.3995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00648777  Sterimol/B1: 2.37393  Sterimol/B2: 2.39352  Sterimol/B3: 2.4422
  Sterimol/B4: 6.92714  Sterimol/L: 16.7691 
 
 Surface and Volume Properties
  Accessible surface: 511.917  Positive charged surface: 313.283  Negative charged surface: 198.634  Volume: 256.5
  Hydrophobic surface: 406.347  Hydrophilic surface: 105.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.