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


NCID-ZINC04878840

 MMsINC code: MMs02411710
Type: Ionized
Formula: C5H3N4O4-
SMILES:   O=C1NC(=NC(C(=O)[O-])=C1N=O)N
InChI:   InChI=1/C5H4N4O4/c6-5-7-2(4(11)12)1(9-13)3(10)8-5/h(H,11,12)(H3,6,7,8,10)/p-1

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)=6.26242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.103 g/mol  logS: -1.66187  SlogP: -2.8412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509892  Sterimol/B1: 2.91763  Sterimol/B2: 2.99286  Sterimol/B3: 3.89465
  Sterimol/B4: 4.4551  Sterimol/L: 9.26219 
 
 Surface and Volume Properties
  Accessible surface: 324.662  Positive charged surface: 129.618  Negative charged surface: 195.045  Volume: 132.375
  Hydrophobic surface: 62.3135  Hydrophilic surface: 262.3485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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:  
   
Parent related molecule:


MMs02411709
NCID-ZINC04878840