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


CHEMBRIDGE-ZINC02909928

 MMsINC code: MMs00740572
Type: Neutral
Formula: C23H18ClN3O4
SMILES:   Clc1ccc(cc1C(O)=O)-c1oc(cc1)\C=N/C=1C(=O)N(N(C)C=1C)c1ccccc1
InChI:   InChI=1/C23H18ClN3O4/c1-14-21(22(28)27(26(14)2)16-6-4-3-5-7-16)25-13-17-9-11-20(31-17)15-8-10-19(24)18(12-15)23(29)30/h3-13H,1-2H3,(H,29,30)/b25-13-

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)=153.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.867 g/mol  logS: -6.79263  SlogP: 4.8422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256858  Sterimol/B1: 2.30268  Sterimol/B2: 2.46085  Sterimol/B3: 6.24763
  Sterimol/B4: 9.76112  Sterimol/L: 13.8424 
 
 Surface and Volume Properties
  Accessible surface: 588.484  Positive charged surface: 321.389  Negative charged surface: 267.095  Volume: 390.875
  Hydrophobic surface: 485.503  Hydrophilic surface: 102.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00740573
CHEMBRIDGE-ZINC02909928