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


PUBCHEM-ZINC06062249

 MMsINC code: MMs03518679
Type: Neutral
Formula: C15H13ClN6
SMILES:   Clc1ccc(N=Nc2c(n(nc2N)-c2ccccc2)N)cc1
InChI:   InChI=1/C15H13ClN6/c16-10-6-8-11(9-7-10)19-20-13-14(17)21-22(15(13)18)12-4-2-1-3-5-12/h1-9H,18H2,(H2,17,21)/b20-19+

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)=96.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.764 g/mol  logS: -4.23016  SlogP: 4.1055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101862  Sterimol/B1: 2.64119  Sterimol/B2: 2.71374  Sterimol/B3: 3.73433
  Sterimol/B4: 5.53632  Sterimol/L: 18.5786 
 
 Surface and Volume Properties
  Accessible surface: 552.101  Positive charged surface: 270.157  Negative charged surface: 281.944  Volume: 283.5
  Hydrophobic surface: 432.436  Hydrophilic surface: 119.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.