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


ENAMINE-ZINC06831795

 MMsINC code: MMs01701486
Type: Neutral
Formula: C16H13Cl2N5O
SMILES:   Clc1cc(Cl)ccc1OCc1nc(nc(n1)N)Nc1ccccc1
InChI:   InChI=1/C16H13Cl2N5O/c17-10-6-7-13(12(18)8-10)24-9-14-21-15(19)23-16(22-14)20-11-4-2-1-3-5-11/h1-8H,9H2,(H3,19,20,21,22,23)

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)=17.6981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.22 g/mol  logS: -6.11356  SlogP: 4.3496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491545  Sterimol/B1: 3.5348  Sterimol/B2: 3.85758  Sterimol/B3: 4.77978
  Sterimol/B4: 5.75249  Sterimol/L: 19.5981 
 
 Surface and Volume Properties
  Accessible surface: 615.391  Positive charged surface: 308.89  Negative charged surface: 306.501  Volume: 311.375
  Hydrophobic surface: 460.695  Hydrophilic surface: 154.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.