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


OAKWOOD-ZINC02552519

 MMsINC code: MMs02545915
Type: Neutral
Formula: C8H5ClN4O
SMILES:   ClCC=1n2ncc(c2NC(=O)C=1)C#N
InChI:   InChI=1/C8H5ClN4O/c9-2-6-1-7(14)12-8-5(3-10)4-11-13(6)8/h1,4H,2H2,(H,12,14)

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)=36.7686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.608 g/mol  logS: -2.0647  SlogP: 0.786584  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0162669  Sterimol/B1: 2.37447  Sterimol/B2: 2.37564  Sterimol/B3: 3.89081
  Sterimol/B4: 5.19906  Sterimol/L: 12.5716 
 
 Surface and Volume Properties
  Accessible surface: 365.279  Positive charged surface: 167.966  Negative charged surface: 197.312  Volume: 171.75
  Hydrophobic surface: 131.75  Hydrophilic surface: 233.529
 
 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.