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


CHEMBLOCK-ZINC02018764

 MMsINC code: MMs00529161
Type: Neutral
Formula: C9H12ClN5
SMILES:   Clc1nc(nc(n1)NCC=C)NCC=C
InChI:   InChI=1/C9H12ClN5/c1-3-5-11-8-13-7(10)14-9(15-8)12-6-4-2/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15)

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)=-64.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.683 g/mol  logS: -3.57509  SlogP: 1.7208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256255  Sterimol/B1: 2.25611  Sterimol/B2: 2.31479  Sterimol/B3: 3.13688
  Sterimol/B4: 6.63035  Sterimol/L: 16.0882 
 
 Surface and Volume Properties
  Accessible surface: 476.753  Positive charged surface: 269.879  Negative charged surface: 206.874  Volume: 212.375
  Hydrophobic surface: 256.271  Hydrophilic surface: 220.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.