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


CHEMBRIDGE-ZINC00470512

 MMsINC code: MMs00626660
Type: Tautomer
Formula: C9H12ClN5
SMILES:   Clc1cccc(NC(NC(N)=N)=N)c1C
InChI:   InChI=1/C9H12ClN5/c1-5-6(10)3-2-4-7(5)14-9(13)15-8(11)12/h2-4H,1H3,(H6,11,12,13,14,15)

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)=8.29272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.683 g/mol  logS: -3.05899  SlogP: 1.47816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135516  Sterimol/B1: 2.16818  Sterimol/B2: 3.11737  Sterimol/B3: 3.69321
  Sterimol/B4: 6.12803  Sterimol/L: 12.9013 
 
 Surface and Volume Properties
  Accessible surface: 424.044  Positive charged surface: 246.397  Negative charged surface: 177.646  Volume: 202
  Hydrophobic surface: 235.501  Hydrophilic surface: 188.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 2  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:


MMs00626659
CHEMBRIDGE-ZINC00470512