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


IBS-ZINC05111220

 MMsINC code: MMs01922948
Type: Neutral
Formula: C19H14ClN3O5
SMILES:   Clc1ccc(N2C(=O)\C(=C(\Nc3cc(ccc3)C(O)=O)/C)\C(=O)NC2=O)cc1
InChI:   InChI=1/C19H14ClN3O5/c1-10(21-13-4-2-3-11(9-13)18(26)27)15-16(24)22-19(28)23(17(15)25)14-7-5-12(20)6-8-14/h2-9,21H,1H3,(H,26,27)(H,22,24,28)/b15-10-

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)=85.3855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.79 g/mol  logS: -5.12847  SlogP: 3.0071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937587  Sterimol/B1: 2.60435  Sterimol/B2: 2.83975  Sterimol/B3: 4.72335
  Sterimol/B4: 9.12154  Sterimol/L: 16.1071 
 
 Surface and Volume Properties
  Accessible surface: 610.149  Positive charged surface: 302.153  Negative charged surface: 307.995  Volume: 335.25
  Hydrophobic surface: 383.789  Hydrophilic surface: 226.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs01922949
IBS-ZINC05111220