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


CHEMBRIDGE-ZINC04964078

 MMsINC code: MMs00815973
Type: Neutral
Formula: C15H14N2O3
SMILES:   Oc1cc(cc(O)c1)C(=O)N\N=C(/C)\c1ccccc1
InChI:   InChI=1/C15H14N2O3/c1-10(11-5-3-2-4-6-11)16-17-15(20)12-7-13(18)9-14(19)8-12/h2-9,18-19H,1H3,(H,17,20)/b16-10-

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)=95.6837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.288 g/mol  logS: -3.12041  SlogP: 2.2518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349126  Sterimol/B1: 2.4327  Sterimol/B2: 2.72407  Sterimol/B3: 3.0189
  Sterimol/B4: 7.67625  Sterimol/L: 13.8308 
 
 Surface and Volume Properties
  Accessible surface: 500.049  Positive charged surface: 282.024  Negative charged surface: 218.025  Volume: 255.375
  Hydrophobic surface: 339.119  Hydrophilic surface: 160.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.