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


CHEMBLOCK-ZINC00227218

 MMsINC code: MMs00503261
Type: Neutral
Formula: C7H8ClN5
SMILES:   ClCCn1c2ncnc(N)c2nc1
InChI:   InChI=1/C7H8ClN5/c8-1-2-13-4-12-5-6(9)10-3-11-7(5)13/h3-4H,1-2H2,(H2,9,10,11)

Download   format file 
Drug Similarity  |  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)=22.4604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.629 g/mol  logS: -2.16337  SlogP: 0.9137  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0606604  Sterimol/B1: 2.55528  Sterimol/B2: 2.55586  Sterimol/B3: 3.05354
  Sterimol/B4: 6.26048  Sterimol/L: 12.5329 
 
 Surface and Volume Properties
  Accessible surface: 375.087  Positive charged surface: 254.588  Negative charged surface: 120.499  Volume: 167.25
  Hydrophobic surface: 147.638  Hydrophilic surface: 227.449
 
 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.