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


CHEMBRIDGE-ZINC00727194

 MMsINC code: MMs00642451
Type: Neutral
Formula: C23H16Cl2N4O2
SMILES:   Clc1ccccc1C(=O)Nc1n(ncc1C(=O)Nc1ccccc1Cl)-c1ccccc1
InChI:   InChI=1/C23H16Cl2N4O2/c24-18-11-5-4-10-16(18)22(30)28-21-17(14-26-29(21)15-8-2-1-3-9-15)23(31)27-20-13-7-6-12-19(20)25/h1-14H,(H,27,31)(H,28,30)

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)=158.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.313 g/mol  logS: -7.25861  SlogP: 5.6837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040646  Sterimol/B1: 2.86936  Sterimol/B2: 3.08957  Sterimol/B3: 4.49983
  Sterimol/B4: 9.55482  Sterimol/L: 17.1091 
 
 Surface and Volume Properties
  Accessible surface: 669.497  Positive charged surface: 323.345  Negative charged surface: 346.152  Volume: 391.25
  Hydrophobic surface: 615.123  Hydrophilic surface: 54.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.