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


OTAVA-ZINC00938782

 MMsINC code: MMs02556589
Type: Tautomer
Formula: C12H12ClN5
SMILES:   Cl\C(=C\C(\Nc1ncnc2[nH]cnc12)=C/C=C)\C
InChI:   InChI=1/C12H12ClN5/c1-3-4-9(5-8(2)13)18-12-10-11(15-6-14-10)16-7-17-12/h3-7H,1H2,2H3,(H2,14,15,16,17,18)/b8-5-,9-4-

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)=84.1234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.716 g/mol  logS: -4.30472  SlogP: 3.0862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174647  Sterimol/B1: 2.1662  Sterimol/B2: 3.14986  Sterimol/B3: 4.95351
  Sterimol/B4: 9.75665  Sterimol/L: 11.433 
 
 Surface and Volume Properties
  Accessible surface: 471.21  Positive charged surface: 305.415  Negative charged surface: 165.795  Volume: 240.5
  Hydrophobic surface: 328.782  Hydrophilic surface: 142.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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:


MMs02556588
OTAVA-ZINC00938782