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


PUBCHEM-ZINC01848683

 MMsINC code: MMs02824925
Type: Neutral
Formula: C14H17Cl2N3O
SMILES:   Clc1cc(Cl)ccc1C(O)(CCCC)Cn1ncnc1
InChI:   InChI=1/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3/t14-/m1/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)=79.2918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.216 g/mol  logS: -4.47075  SlogP: 4.2408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237915  Sterimol/B1: 2.41809  Sterimol/B2: 3.75546  Sterimol/B3: 4.54077
  Sterimol/B4: 8.7394  Sterimol/L: 14.0596 
 
 Surface and Volume Properties
  Accessible surface: 523.373  Positive charged surface: 299.023  Negative charged surface: 224.35  Volume: 281.875
  Hydrophobic surface: 411.155  Hydrophilic surface: 112.218
 
 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.