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


NCID-ZINC05022795

 MMsINC code: MMs02429030
Type: Ionized
Formula: C8H10ClN3O6-2
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)/p-2/t5-/m0/s1

Download   format file 
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)=30.3852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.636 g/mol  logS: -1.39923  SlogP: -2.4332  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120458  Sterimol/B1: 3.26969  Sterimol/B2: 3.82485  Sterimol/B3: 4.87185
  Sterimol/B4: 5.06393  Sterimol/L: 12.9899 
 
 Surface and Volume Properties
  Accessible surface: 466.153  Positive charged surface: 180.425  Negative charged surface: 285.728  Volume: 215.75
  Hydrophobic surface: 184.448  Hydrophilic surface: 281.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 4  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:  
   
Parent related molecule:


MMs02429029
NCID-ZINC05022795