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


PUBCHEM-ZINC05961188

 MMsINC code: MMs03462202
Type: Neutral
Formula: C10H11Cl2N3
SMILES:   ClC=1n2nc(cc2N=C(C)C=1CCCl)C
InChI:   InChI=1/C10H11Cl2N3/c1-6-5-9-13-7(2)8(3-4-11)10(12)15(9)14-6/h5H,3-4H2,1-2H3

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)=54.4809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.125 g/mol  logS: -3.00082  SlogP: 3.33382  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0488457  Sterimol/B1: 2.73005  Sterimol/B2: 2.81711  Sterimol/B3: 4.40142
  Sterimol/B4: 4.99089  Sterimol/L: 13.7228 
 
 Surface and Volume Properties
  Accessible surface: 433.357  Positive charged surface: 193.981  Negative charged surface: 239.377  Volume: 212.5
  Hydrophobic surface: 327.313  Hydrophilic surface: 106.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.