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


MAYBRIDGE-ZINC00142917

 MMsINC code: MMs02139951
Type: Tautomer
Formula: C10H8ClN7
SMILES:   Clc1ccccc1-n1nc(N)c(c1)-c1[nH]nnn1
InChI:   InChI=1/C10H8ClN7/c11-7-3-1-2-4-8(7)18-5-6(9(12)15-18)10-13-16-17-14-10/h1-5H,(H2,12,15)(H,13,14,16,17)

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)=46.5687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.676 g/mol  logS: -2.94146  SlogP: 1.288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000225714  Sterimol/B1: 2.097  Sterimol/B2: 2.119  Sterimol/B3: 2.50285
  Sterimol/B4: 6.29884  Sterimol/L: 14.0945 
 
 Surface and Volume Properties
  Accessible surface: 436.978  Positive charged surface: 183.478  Negative charged surface: 219.915  Volume: 215.5
  Hydrophobic surface: 271.605  Hydrophilic surface: 165.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:  
   
Parent related molecule:


MMs02139950
MAYBRIDGE-ZINC00142917