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


NCID-ZINC05124373

 MMsINC code: MMs02443550
Type: Neutral
Formula: C5H4N4O4
SMILES:   O=C1NC(=O)NC(C(O)=O)C1=[N+]=[N-]
InChI:   InChI=1/C5H4N4O4/c6-9-1-2(4(11)12)7-5(13)8-3(1)10/h2H,(H,11,12)(H2,7,8,10,13)/t2-/m0/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)=-12.1067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.111 g/mol  logS: -0.68914  SlogP: -2.0502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112087  Sterimol/B1: 2.51171  Sterimol/B2: 3.22519  Sterimol/B3: 3.59301
  Sterimol/B4: 5.10571  Sterimol/L: 9.32262 
 
 Surface and Volume Properties
  Accessible surface: 325.026  Positive charged surface: 145.721  Negative charged surface: 179.305  Volume: 132.125
  Hydrophobic surface: 24.5859  Hydrophilic surface: 300.4401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02443551
NCID-ZINC05124373