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


CHEMBLOCK-ZINC03672409

 MMsINC code: MMs00540301
Type: Neutral
Formula: C14H10N4O5
SMILES:   O(C)c1ccccc1-n1nc2c(c1)c([N+](=O)[O-])cc([N+](=O)[O-])c2
InChI:   InChI=1/C14H10N4O5/c1-23-14-5-3-2-4-12(14)16-8-10-11(15-16)6-9(17(19)20)7-13(10)18(21)22/h2-8H,1H3

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)=117.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.257 g/mol  logS: -5.01631  SlogP: 2.8505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00395619  Sterimol/B1: 2.37281  Sterimol/B2: 2.37728  Sterimol/B3: 2.44361
  Sterimol/B4: 8.07422  Sterimol/L: 15.0612 
 
 Surface and Volume Properties
  Accessible surface: 507.197  Positive charged surface: 220.356  Negative charged surface: 282.078  Volume: 259.75
  Hydrophobic surface: 313.841  Hydrophilic surface: 193.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.