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


NCID-ZINC01588193

 MMsINC code: MMs02243819
Type: Neutral
Formula: C12H10N4O3
SMILES:   O(c1ccc(N=NO)cc1)c1ccc(N=NO)cc1
InChI:   InChI=1/C12H10N4O3/c17-15-13-9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14-16-18/h1-8H,(H,13,17)(H,14,18)

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)=69.0823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.237 g/mol  logS: -2.74637  SlogP: 4.4247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583873  Sterimol/B1: 2.49863  Sterimol/B2: 3.46407  Sterimol/B3: 4.0393
  Sterimol/B4: 5.11041  Sterimol/L: 17.4628 
 
 Surface and Volume Properties
  Accessible surface: 486.276  Positive charged surface: 235.854  Negative charged surface: 250.422  Volume: 225.5
  Hydrophobic surface: 354.872  Hydrophilic surface: 131.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.