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


CHEMBRIDGE-ZINC03878369

 MMsINC code: MMs00755871
Type: Neutral
Formula: C12H10N4O5
SMILES:   O(c1cc([N+](=O)[O-])c(N)cc1)c1cc([N+](=O)[O-])c(N)cc1
InChI:   InChI=1/C12H10N4O5/c13-9-3-1-7(5-11(9)15(17)18)21-8-2-4-10(14)12(6-8)16(19)20/h1-6H,13-14H2

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)=119.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.235 g/mol  logS: -4.18981  SlogP: 2.4597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117366  Sterimol/B1: 2.54045  Sterimol/B2: 3.54407  Sterimol/B3: 5.0941
  Sterimol/B4: 6.71108  Sterimol/L: 14.0013 
 
 Surface and Volume Properties
  Accessible surface: 475.734  Positive charged surface: 219.382  Negative charged surface: 256.351  Volume: 236
  Hydrophobic surface: 220.74  Hydrophilic surface: 254.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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.