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


NCID-ZINC06040313

 MMsINC code: MMs02518574
Type: Tautomer
Formula: C10H11ClN2
SMILES:   Clc1ncc(cc1)C1C2NCC2C1
InChI:   InChI=1/C10H11ClN2/c11-9-2-1-6(4-12-9)8-3-7-5-13-10(7)8/h1-2,4,7-8,10,13H,3,5H2/t7-,8-,10+/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)=64.3484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.665 g/mol  logS: -1.4246  SlogP: 1.8103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105262  Sterimol/B1: 2.46149  Sterimol/B2: 3.22309  Sterimol/B3: 3.61179
  Sterimol/B4: 4.62714  Sterimol/L: 13.0571 
 
 Surface and Volume Properties
  Accessible surface: 380.919  Positive charged surface: 120.146  Negative charged surface: 136.204  Volume: 182.875
  Hydrophobic surface: 296.409  Hydrophilic surface: 84.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:  
   
Parent related molecule:


MMs02518573
NCID-ZINC06040313