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


NCID-ZINC05600735

 MMsINC code: MMs02479142
Type: Neutral
Formula: C9H12ClN5O5
SMILES:   ClC1C(N=[N+]=[N-])N(C2OC(CO)C(O)C2)C(=O)NC1=O
InChI:   InChI=1/C9H12ClN5O5/c10-6-7(13-14-11)15(9(19)12-8(6)18)5-1-3(17)4(2-16)20-5/h3-7,16-17H,1-2H2,(H,12,18,19)/t3-,4-,5+,6+,7+/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)=47.3869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.678 g/mol  logS: -0.81552  SlogP: -0.3299  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.181708  Sterimol/B1: 2.35428  Sterimol/B2: 3.43804  Sterimol/B3: 3.94203
  Sterimol/B4: 7.00396  Sterimol/L: 11.7118 
 
 Surface and Volume Properties
  Accessible surface: 441.19  Positive charged surface: 233.174  Negative charged surface: 208.016  Volume: 229.625
  Hydrophobic surface: 118.42  Hydrophilic surface: 322.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.