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


IFLAB-ZINC04479152

 MMsINC code: MMs02052632
Type: Neutral
Formula: C19H13ClN4O2
SMILES:   Clc1cc(-n2ncc3c2N=CN(CC(=O)c2ccccc2)C3=O)ccc1
InChI:   InChI=1/C19H13ClN4O2/c20-14-7-4-8-15(9-14)24-18-16(10-22-24)19(26)23(12-21-18)11-17(25)13-5-2-1-3-6-13/h1-10,12H,11H2

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)=87.2658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.792 g/mol  logS: -5.28045  SlogP: 3.5242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421925  Sterimol/B1: 3.42902  Sterimol/B2: 3.57793  Sterimol/B3: 5.20772
  Sterimol/B4: 5.802  Sterimol/L: 18.7884 
 
 Surface and Volume Properties
  Accessible surface: 603.621  Positive charged surface: 295.116  Negative charged surface: 308.506  Volume: 324
  Hydrophobic surface: 500.866  Hydrophilic surface: 102.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.