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


CHEMBRIDGE-ZINC00180986

 MMsINC code: MMs00593445
Type: Neutral
Formula: C17H16ClN3O
SMILES:   Clc1cc(-n2ncnc2-c2ccc(OCC)cc2)ccc1C
InChI:   InChI=1/C17H16ClN3O/c1-3-22-15-8-5-13(6-9-15)17-19-11-20-21(17)14-7-4-12(2)16(18)10-14/h4-11H,3H2,1-2H3

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)=98.5307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.788 g/mol  logS: -5.65926  SlogP: 4.29482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063554  Sterimol/B1: 3.41291  Sterimol/B2: 3.51731  Sterimol/B3: 4.21561
  Sterimol/B4: 7.93871  Sterimol/L: 14.5386 
 
 Surface and Volume Properties
  Accessible surface: 557.519  Positive charged surface: 326.493  Negative charged surface: 231.026  Volume: 294.75
  Hydrophobic surface: 459.501  Hydrophilic surface: 98.018
 
 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.