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


NCID-ZINC05608707

 MMsINC code: MMs02480373
Type: Ionized
Formula: C16H14Cl2N3O6-
SMILES:   Clc1cc(ccc1Cl)\C=N/C1=CN(C2OC(CO)C(O)C2[O-])C(=O)NC1=O
InChI:   InChI=1/C16H14Cl2N3O6/c17-8-2-1-7(3-9(8)18)4-19-10-5-21(16(26)20-14(10)25)15-13(24)12(23)11(6-22)27-15/h1-5,11-13,15,22-23H,6H2,(H,20,25,26)/q-1/b19-4-/t11-,12+,13-,15+/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)=71.1539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.209 g/mol  logS: -3.37252  SlogP: 0.6827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153105  Sterimol/B1: 3.99741  Sterimol/B2: 4.2362  Sterimol/B3: 4.77141
  Sterimol/B4: 5.69768  Sterimol/L: 16.368 
 
 Surface and Volume Properties
  Accessible surface: 578.235  Positive charged surface: 274.659  Negative charged surface: 303.575  Volume: 330.5
  Hydrophobic surface: 330.539  Hydrophilic surface: 247.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs02480372
NCID-ZINC05608707