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


CHEMBRIDGE-ZINC00288277

 MMsINC code: MMs00601673
Type: Neutral
Formula: C14H12N2O2
SMILES:   Oc1ccc(cc1)\C=N\c1ccc(cc1)C(=O)N
InChI:   InChI=1/C14H12N2O2/c15-14(18)11-3-5-12(6-4-11)16-9-10-1-7-13(17)8-2-10/h1-9,17H,(H2,15,18)/b16-9+

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)=53.0633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.262 g/mol  logS: -3.19979  SlogP: 2.2417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185402  Sterimol/B1: 2.097  Sterimol/B2: 2.38372  Sterimol/B3: 3.22842
  Sterimol/B4: 5.22894  Sterimol/L: 16.5567 
 
 Surface and Volume Properties
  Accessible surface: 478.182  Positive charged surface: 276.492  Negative charged surface: 201.69  Volume: 230.5
  Hydrophobic surface: 307.519  Hydrophilic surface: 170.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.