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


NCID-ZINC05022795

 MMsINC code: MMs02429029
Type: Neutral
Formula: C8H12ClN3O6
SMILES:   ClCCN(N=O)C(=O)NC(CCC(O)=O)C(O)=O
InChI:   InChI=1/C8H12ClN3O6/c9-3-4-12(11-18)8(17)10-5(7(15)16)1-2-6(13)14/h5H,1-4H2,(H,10,17)(H,13,14)(H,15,16)/t5-/m0/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)=13.7956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.652 g/mol  logS: -0.87833  SlogP: 0.2362  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0712113  Sterimol/B1: 3.26963  Sterimol/B2: 3.27353  Sterimol/B3: 4.79569
  Sterimol/B4: 5.05374  Sterimol/L: 14.7702 
 
 Surface and Volume Properties
  Accessible surface: 475.328  Positive charged surface: 231.143  Negative charged surface: 244.185  Volume: 221.875
  Hydrophobic surface: 188.985  Hydrophilic surface: 286.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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


MMs02429030
NCID-ZINC05022795