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


PUBCHEM-ZINC05497504

 MMsINC code: MMs03286936
Type: Neutral
Formula: C9H12N4O5
SMILES:   O=C(NO)CC(NO)c1cc(N)c([N+](=O)[O-])cc1
InChI:   InChI=1/C9H12N4O5/c10-6-3-5(1-2-8(6)13(17)18)7(11-15)4-9(14)12-16/h1-3,7,11,15-16H,4,10H2,(H,12,14)/t7-/m1/s1

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)=114.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.218 g/mol  logS: -1.32817  SlogP: 0.1879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117787  Sterimol/B1: 2.41567  Sterimol/B2: 3.54527  Sterimol/B3: 3.69565
  Sterimol/B4: 5.7015  Sterimol/L: 14.679 
 
 Surface and Volume Properties
  Accessible surface: 449.043  Positive charged surface: 256.54  Negative charged surface: 192.503  Volume: 211.125
  Hydrophobic surface: 129.428  Hydrophilic surface: 319.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.