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


PEAKDALE-ZINC01496377

 MMsINC code: MMs02609986
Type: Neutral
Formula: C14H14ClN3O3
SMILES:   Clc1nc(Oc2ccccc2C(OC)=O)nc(N(C)C)c1
InChI:   InChI=1/C14H14ClN3O3/c1-18(2)12-8-11(15)16-14(17-12)21-10-7-5-4-6-9(10)13(19)20-3/h4-8H,1-3H3

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)=47.7515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.737 g/mol  logS: -4.33814  SlogP: 2.7749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12959  Sterimol/B1: 4.36407  Sterimol/B2: 4.96754  Sterimol/B3: 5.21333
  Sterimol/B4: 5.8569  Sterimol/L: 14.2674 
 
 Surface and Volume Properties
  Accessible surface: 542.376  Positive charged surface: 363.783  Negative charged surface: 178.593  Volume: 278.75
  Hydrophobic surface: 491.841  Hydrophilic surface: 50.535
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.