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


PUBCHEM-ZINC05550465

 MMsINC code: MMs03304446
Type: Neutral
Formula: C12H12N4O3
SMILES:   O(Cc1ccccc1)c1nc(OC)nc(N)c1N=O
InChI:   InChI=1/C12H12N4O3/c1-18-12-14-10(13)9(16-17)11(15-12)19-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,13,14,15)

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)=57.1257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.253 g/mol  logS: -3.55848  SlogP: 2.3107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637402  Sterimol/B1: 2.52876  Sterimol/B2: 3.61099  Sterimol/B3: 3.6257
  Sterimol/B4: 7.06215  Sterimol/L: 14.7007 
 
 Surface and Volume Properties
  Accessible surface: 488.78  Positive charged surface: 320.203  Negative charged surface: 168.577  Volume: 234.75
  Hydrophobic surface: 355.802  Hydrophilic surface: 132.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.