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


PUBCHEM-ZINC05117082

 MMsINC code: MMs03204693
Type: Neutral
Formula: C14H16Cl2N2O3
SMILES:   Clc1cc(Cl)ccc1C(OCC(O)CO)Cn1ccnc1
InChI:   InChI=1/C14H16Cl2N2O3/c15-10-1-2-12(13(16)5-10)14(21-8-11(20)7-19)6-18-4-3-17-9-18/h1-5,9,11,14,19-20H,6-8H2/t11-,14+/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)=73.2976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.199 g/mol  logS: -2.85715  SlogP: 2.6629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107441  Sterimol/B1: 2.79062  Sterimol/B2: 3.22018  Sterimol/B3: 4.80161
  Sterimol/B4: 7.06651  Sterimol/L: 15.2101 
 
 Surface and Volume Properties
  Accessible surface: 532.02  Positive charged surface: 298.775  Negative charged surface: 233.245  Volume: 286.625
  Hydrophobic surface: 404.521  Hydrophilic surface: 127.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.