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


PUBCHEM-ZINC06092308

 MMsINC code: MMs03538415
Type: Neutral
Formula: C14H14N2O2
SMILES:   OCc1cc(N=Nc2cc(ccc2)CO)ccc1
InChI:   InChI=1/C14H14N2O2/c17-9-11-3-1-5-13(7-11)15-16-14-6-2-4-12(8-14)10-18/h1-8,17-18H,9-10H2/b16-15+

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)=58.8056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.278 g/mol  logS: -2.81972  SlogP: 3.6194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149398  Sterimol/B1: 2.097  Sterimol/B2: 2.56097  Sterimol/B3: 3.12863
  Sterimol/B4: 6.95718  Sterimol/L: 15.8025 
 
 Surface and Volume Properties
  Accessible surface: 501.208  Positive charged surface: 309.483  Negative charged surface: 191.725  Volume: 239.25
  Hydrophobic surface: 372.218  Hydrophilic surface: 128.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   

Ions/Tautomers related molecules: no related molecules available.