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


KEYORGANICS-ZINC01399905

 MMsINC code: MMs02105759
Type: Neutral
Formula: C12H12ClN3O
SMILES:   Clc1ccc(OC(C)c2nc(ncc2)N)cc1
InChI:   InChI=1/C12H12ClN3O/c1-8(11-6-7-15-12(14)16-11)17-10-4-2-9(13)3-5-10/h2-8H,1H3,(H2,14,15,16)/t8-/m0/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)=28.0279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.701 g/mol  logS: -3.64306  SlogP: 2.9477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497596  Sterimol/B1: 2.27517  Sterimol/B2: 2.40728  Sterimol/B3: 4.22598
  Sterimol/B4: 6.05026  Sterimol/L: 15.5035 
 
 Surface and Volume Properties
  Accessible surface: 467.169  Positive charged surface: 271.785  Negative charged surface: 195.384  Volume: 227.5
  Hydrophobic surface: 342.274  Hydrophilic surface: 124.895
 
 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.