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


NCID-ZINC04430844

 MMsINC code: MMs02388620
Type: Neutral
Formula: C4H5N5O3
SMILES:   O=C1NC(=NC(N)=C1[N+](=O)[O-])N
InChI:   InChI=1/C4H5N5O3/c5-2-1(9(11)12)3(10)8-4(6)7-2/h(H5,5,6,7,8,10)

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)=-9.3075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.116 g/mol  logS: -1.48619  SlogP: -2.1646  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.000457298  Sterimol/B1: 2.097  Sterimol/B2: 2.09955  Sterimol/B3: 3.9236
  Sterimol/B4: 4.56867  Sterimol/L: 10.0247 
 
 Surface and Volume Properties
  Accessible surface: 308.697  Positive charged surface: 176.017  Negative charged surface: 132.68  Volume: 125.125
  Hydrophobic surface: 0  Hydrophilic surface: 308.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.