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


MAYBRIDGE-ZINC00171923

 MMsINC code: MMs02146509
Type: Neutral
Formula: C15H14N4O3
SMILES:   Oc1ccc(cc1)\C=N\NC(=O)N\N=C\c1ccc(O)cc1
InChI:   InChI=1/C15H14N4O3/c20-13-5-1-11(2-6-13)9-16-18-15(22)19-17-10-12-3-7-14(21)8-4-12/h1-10,20-21H,(H2,18,19,22)/b16-9+,17-10+

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)=81.5254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.302 g/mol  logS: -2.89471  SlogP: 1.765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00285657  Sterimol/B1: 2.37365  Sterimol/B2: 2.41567  Sterimol/B3: 4.47089
  Sterimol/B4: 5.22494  Sterimol/L: 18.8876 
 
 Surface and Volume Properties
  Accessible surface: 575.983  Positive charged surface: 344.646  Negative charged surface: 231.337  Volume: 277.375
  Hydrophobic surface: 337.396  Hydrophilic surface: 238.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.