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


PUBCHEM-ZINC03735180

 MMsINC code: MMs03063387
Type: Neutral
Formula: C11H15ClN2
SMILES:   Clc1cnccc1C1NCCCCC1
InChI:   InChI=1/C11H15ClN2/c12-10-8-13-7-5-9(10)11-4-2-1-3-6-14-11/h5,7-8,11,14H,1-4,6H2/t11-/m0/s1

Download   format file 
Drug Similarity  |  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)=47.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.708 g/mol  logS: -1.55745  SlogP: 3.0352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148583  Sterimol/B1: 2.78603  Sterimol/B2: 2.90342  Sterimol/B3: 4.15008
  Sterimol/B4: 5.37049  Sterimol/L: 11.5054 
 
 Surface and Volume Properties
  Accessible surface: 392.047  Positive charged surface: 278.506  Negative charged surface: 113.541  Volume: 204.625
  Hydrophobic surface: 364.868  Hydrophilic surface: 27.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03063388
PUBCHEM-ZINC03735180