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


PUBCHEM-ZINC04678165

 MMsINC code: MMs03153615
Type: Neutral
Formula: C17H15Cl2N3O
SMILES:   Clc1cc(CNc2ncc(n2C)-c2cc(Cl)ccc2)c(O)cc1
InChI:   InChI=1/C17H15Cl2N3O/c1-22-15(11-3-2-4-13(18)7-11)10-21-17(22)20-9-12-8-14(19)5-6-16(12)23/h2-8,10,23H,9H2,1H3,(H,20,21)

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)=54.6151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.233 g/mol  logS: -5.55102  SlogP: 5.3372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569051  Sterimol/B1: 3.64  Sterimol/B2: 4.40134  Sterimol/B3: 4.65306
  Sterimol/B4: 5.7921  Sterimol/L: 17.391 
 
 Surface and Volume Properties
  Accessible surface: 584.149  Positive charged surface: 301.338  Negative charged surface: 282.812  Volume: 312.375
  Hydrophobic surface: 503.584  Hydrophilic surface: 80.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.