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


PUBCHEM-ZINC05452574

 MMsINC code: MMs03273284
Type: Neutral
Formula: C14H14Cl2N4
SMILES:   Clc1c(N\N=C(/C(C)C)\c2ccccc2)cnnc1Cl
InChI:   InChI=1/C14H14Cl2N4/c1-9(2)13(10-6-4-3-5-7-10)19-18-11-8-17-20-14(16)12(11)15/h3-9H,1-2H3,(H,18,20)/b19-13-

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)=98.7952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.2 g/mol  logS: -4.23113  SlogP: 4.2556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822485  Sterimol/B1: 2.32686  Sterimol/B2: 3.57001  Sterimol/B3: 4.01018
  Sterimol/B4: 7.70402  Sterimol/L: 13.4656 
 
 Surface and Volume Properties
  Accessible surface: 514.476  Positive charged surface: 247.37  Negative charged surface: 267.106  Volume: 275.625
  Hydrophobic surface: 414.486  Hydrophilic surface: 99.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.