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


CHEMDIV-ZINC02937870

 MMsINC code: MMs00894151
Type: Neutral
Formula: C21H14ClN3O2
SMILES:   Clc1ccc(N2C=C(c3c(cccc3)C2=O)C(=O)Nc2ncccc2)cc1
InChI:   InChI=1/C21H14ClN3O2/c22-14-8-10-15(11-9-14)25-13-18(16-5-1-2-6-17(16)21(25)27)20(26)24-19-7-3-4-12-23-19/h1-13H,(H,23,24,26)

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)=122.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.815 g/mol  logS: -5.43728  SlogP: 4.375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441064  Sterimol/B1: 2.81047  Sterimol/B2: 3.33911  Sterimol/B3: 3.50961
  Sterimol/B4: 10.8904  Sterimol/L: 16.5206 
 
 Surface and Volume Properties
  Accessible surface: 605.896  Positive charged surface: 302.934  Negative charged surface: 302.962  Volume: 336.75
  Hydrophobic surface: 521.793  Hydrophilic surface: 84.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.