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


KEYORGANICS-ZINC02567089

 MMsINC code: MMs02110746
Type: Neutral
Formula: C17H11ClN4O
SMILES:   Clc1ccc(cc1)-c1onc2c1cc(cc2)-c1nc(ncc1)N
InChI:   InChI=1/C17H11ClN4O/c18-12-4-1-10(2-5-12)16-13-9-11(3-6-15(13)22-23-16)14-7-8-20-17(19)21-14/h1-9H,(H2,19,20,21)

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)=70.6594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.755 g/mol  logS: -6.62804  SlogP: 4.1874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302647  Sterimol/B1: 2.16597  Sterimol/B2: 3.80853  Sterimol/B3: 5.4782
  Sterimol/B4: 5.9018  Sterimol/L: 15.3689 
 
 Surface and Volume Properties
  Accessible surface: 539.587  Positive charged surface: 267.621  Negative charged surface: 262.357  Volume: 285.375
  Hydrophobic surface: 392.713  Hydrophilic surface: 146.874
 
 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.