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


KEYORGANICS-ZINC03051204

 MMsINC code: MMs02111750
Type: Neutral
Formula: C19H13Cl2N3O
SMILES:   Clc1cc(Cl)ccc1Cn1c2c(nc1C=1C=CC(=O)NC=1)cccc2
InChI:   InChI=1/C19H13Cl2N3O/c20-14-7-5-13(15(21)9-14)11-24-17-4-2-1-3-16(17)23-19(24)12-6-8-18(25)22-10-12/h1-10H,11H2,(H,22,25)

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)=83.7185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.239 g/mol  logS: -5.84984  SlogP: 4.6847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169779  Sterimol/B1: 2.95749  Sterimol/B2: 3.05269  Sterimol/B3: 4.39891
  Sterimol/B4: 8.83134  Sterimol/L: 14.0658 
 
 Surface and Volume Properties
  Accessible surface: 550.698  Positive charged surface: 242.76  Negative charged surface: 307.939  Volume: 321.25
  Hydrophobic surface: 442.932  Hydrophilic surface: 107.766
 
 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.