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


PUBCHEM-ZINC06524149

 MMsINC code: MMs03782237
Type: Neutral
Formula: C11H16Cl2N4O4
SMILES:   ClCCN(CCCl)C1=CN(CC(N)C(O)=O)C(=O)NC1=O
InChI:   InChI=1/C11H16Cl2N4O4/c12-1-3-16(4-2-13)8-6-17(5-7(14)10(19)20)11(21)15-9(8)18/h6-7H,1-5,14H2,(H,19,20)(H,15,18,21)/t7-/m1/s1

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)=59.7574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.179 g/mol  logS: -1.48826  SlogP: -0.4289  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.20098  Sterimol/B1: 4.32985  Sterimol/B2: 4.83603  Sterimol/B3: 5.16335
  Sterimol/B4: 5.22048  Sterimol/L: 13.8934 
 
 Surface and Volume Properties
  Accessible surface: 540.238  Positive charged surface: 290.111  Negative charged surface: 250.127  Volume: 278.625
  Hydrophobic surface: 159.957  Hydrophilic surface: 380.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.