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


PUBCHEM-ZINC01734805

 MMsINC code: MMs02819537
Type: Neutral
Formula: C14H15ClN2O2
SMILES:   Clc1ccc(cc1)C1(OCCO1)Cn1ccnc1C
InChI:   InChI=1/C14H15ClN2O2/c1-11-16-6-7-17(11)10-14(18-8-9-19-14)12-2-4-13(15)5-3-12/h2-7H,8-10H2,1H3

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)=64.5443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.739 g/mol  logS: -2.86767  SlogP: 3.32262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187274  Sterimol/B1: 2.14775  Sterimol/B2: 3.17932  Sterimol/B3: 4.54703
  Sterimol/B4: 5.93399  Sterimol/L: 14.4679 
 
 Surface and Volume Properties
  Accessible surface: 478.86  Positive charged surface: 292.614  Negative charged surface: 186.246  Volume: 257.5
  Hydrophobic surface: 443.33  Hydrophilic surface: 35.53
 
 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.