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


IBS-ZINC04685290

 MMsINC code: MMs01888798
Type: Neutral
Formula: C8H8N4O5
SMILES:   O=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C
InChI:   InChI=1/C8H8N4O5/c1-5(13)9-10-7-3-2-6(11(14)15)4-8(7)12(16)17/h2-4,10H,1H3,(H,9,13)

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)=90.9613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.175 g/mol  logS: -2.87208  SlogP: 0.966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104348  Sterimol/B1: 2.40236  Sterimol/B2: 2.43756  Sterimol/B3: 3.42725
  Sterimol/B4: 5.92048  Sterimol/L: 13.9657 
 
 Surface and Volume Properties
  Accessible surface: 414.749  Positive charged surface: 158.027  Negative charged surface: 256.722  Volume: 189.125
  Hydrophobic surface: 194.673  Hydrophilic surface: 220.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.