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


ENAMINE-ZINC05428162

 MMsINC code: MMs01611849
Type: Neutral
Formula: C18H13ClN6O2
SMILES:   Clc1ncccc1NC(=O)CN1C=Nc2n(ncc2C1=O)-c1ccccc1
InChI:   InChI=1/C18H13ClN6O2/c19-16-14(7-4-8-20-16)23-15(26)10-24-11-21-17-13(18(24)27)9-22-25(17)12-5-2-1-3-6-12/h1-9,11H,10H2,(H,23,26)

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)=111.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.795 g/mol  logS: -4.23075  SlogP: 2.675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804954  Sterimol/B1: 3.38572  Sterimol/B2: 3.42472  Sterimol/B3: 5.12822
  Sterimol/B4: 5.91515  Sterimol/L: 17.839 
 
 Surface and Volume Properties
  Accessible surface: 616.919  Positive charged surface: 336.717  Negative charged surface: 280.201  Volume: 328
  Hydrophobic surface: 484.934  Hydrophilic surface: 131.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.