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


KEYORGANICS-ZINC04025256

 MMsINC code: MMs02117412
Type: Neutral
Formula: C13H14Cl2N4O
SMILES:   Clc1cc(Cl)ccc1NC(=O)NCCCn1ccnc1
InChI:   InChI=1/C13H14Cl2N4O/c14-10-2-3-12(11(15)8-10)18-13(20)17-4-1-6-19-7-5-16-9-19/h2-3,5,7-9H,1,4,6H2,(H2,17,18,20)

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)=21.8081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.188 g/mol  logS: -3.39111  SlogP: 3.6681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300664  Sterimol/B1: 2.53772  Sterimol/B2: 3.17017  Sterimol/B3: 3.66695
  Sterimol/B4: 6.44185  Sterimol/L: 18.8973 
 
 Surface and Volume Properties
  Accessible surface: 549.47  Positive charged surface: 312.173  Negative charged surface: 237.297  Volume: 275.125
  Hydrophobic surface: 456.475  Hydrophilic surface: 92.995
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.