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


CHEMBRIDGE-ZINC02848713

 MMsINC code: MMs00726587
Type: Neutral
Formula: C22H18N4O4
SMILES:   Oc1ccccc1C(=O)N\N=C\c1ccc(cc1)\C=N\NC(=O)c1ccccc1O
InChI:   InChI=1/C22H18N4O4/c27-19-7-3-1-5-17(19)21(29)25-23-13-15-9-11-16(12-10-15)14-24-26-22(30)18-6-2-4-8-20(18)28/h1-14,27-28H,(H,25,29)(H,26,30)/b23-13+,24-14+

Download   format file 
Drug Similarity  |  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)=155.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.41 g/mol  logS: -4.96752  SlogP: 2.6256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000603752  Sterimol/B1: 2.18339  Sterimol/B2: 2.18973  Sterimol/B3: 4.72091
  Sterimol/B4: 5.36809  Sterimol/L: 24.7862 
 
 Surface and Volume Properties
  Accessible surface: 716.66  Positive charged surface: 408.208  Negative charged surface: 308.453  Volume: 375
  Hydrophobic surface: 492.282  Hydrophilic surface: 224.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.