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


PUBCHEM-ZINC05647281

 MMsINC code: MMs03334157
Type: Ionized
Formula: C19H13ClN3O5-
SMILES:   Clc1ccc(\N=C\C=2C(=O)NC(=O)N(C=2O)c2ccc(cc2)C)cc1C(=O)[O-]
InChI:   InChI=1/C19H14ClN3O5/c1-10-2-5-12(6-3-10)23-17(25)14(16(24)22-19(23)28)9-21-11-4-7-15(20)13(8-11)18(26)27/h2-9,25H,1H3,(H,26,27)(H,22,24,28)/p-1/b21-9+

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)=36.2113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.782 g/mol  logS: -5.49304  SlogP: 2.24022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658152  Sterimol/B1: 2.52886  Sterimol/B2: 4.27707  Sterimol/B3: 4.54521
  Sterimol/B4: 8.10757  Sterimol/L: 18.3802 
 
 Surface and Volume Properties
  Accessible surface: 628.517  Positive charged surface: 300.679  Negative charged surface: 327.838  Volume: 337.75
  Hydrophobic surface: 402.51  Hydrophilic surface: 226.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03334156
PUBCHEM-ZINC05647281