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


CHEMBLOCK-ZINC04405460

 MMsINC code: MMs00550520
Type: Neutral
Formula: C15H12N4O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1N\N=C\C=C\c1ccccc1
InChI:   InChI=1/C15H12N4O4/c20-18(21)13-8-9-14(15(11-13)19(22)23)17-16-10-4-7-12-5-2-1-3-6-12/h1-11,17H/b7-4+,16-10+

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)=128.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.285 g/mol  logS: -5.09319  SlogP: 3.6141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00141793  Sterimol/B1: 2.37383  Sterimol/B2: 2.54419  Sterimol/B3: 3.81854
  Sterimol/B4: 6.08977  Sterimol/L: 18.5706 
 
 Surface and Volume Properties
  Accessible surface: 562.667  Positive charged surface: 229.874  Negative charged surface: 332.793  Volume: 274.5
  Hydrophobic surface: 365.835  Hydrophilic surface: 196.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.