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


PUBCHEM-ZINC03923490

 MMsINC code: MMs03084666
Type: Ionized
Formula: C13H14Cl2N3O4-
SMILES:   Clc1cc2n(C3OC(CO)C(O)C3[O-])c(nc2cc1Cl)NC
InChI:   InChI=1/C13H14Cl2N3O4/c1-16-13-17-7-2-5(14)6(15)3-8(7)18(13)12-11(21)10(20)9(4-19)22-12/h2-3,9-12,19-20H,4H2,1H3,(H,16,17)/q-1/t9-,10-,11+,12+/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)=46.3721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.178 g/mol  logS: -3.20148  SlogP: 1.53  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824173  Sterimol/B1: 2.45718  Sterimol/B2: 2.67383  Sterimol/B3: 3.68989
  Sterimol/B4: 10.5476  Sterimol/L: 12.7217 
 
 Surface and Volume Properties
  Accessible surface: 528.348  Positive charged surface: 285.39  Negative charged surface: 242.958  Volume: 278.875
  Hydrophobic surface: 386.451  Hydrophilic surface: 141.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs03084665
PUBCHEM-ZINC03923490