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


PUBCHEM-ZINC04085847

 MMsINC code: MMs03089031
Type: Neutral
Formula: C5H7N5O3
SMILES:   O=C1N(C)C(=NC(N)=C1[N+](=O)[O-])N
InChI:   InChI=1/C5H7N5O3/c1-9-4(11)2(10(12)13)3(6)8-5(9)7/h6H2,1H3,(H2,7,8)

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)=3.06231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.143 g/mol  logS: -1.3802  SlogP: -1.8224  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0159172  Sterimol/B1: 2.0923  Sterimol/B2: 2.51219  Sterimol/B3: 3.32384
  Sterimol/B4: 5.02399  Sterimol/L: 10.0159 
 
 Surface and Volume Properties
  Accessible surface: 331.292  Positive charged surface: 209.269  Negative charged surface: 122.023  Volume: 141.25
  Hydrophobic surface: 70.4664  Hydrophilic surface: 260.8256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.