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


PUBCHEM-ZINC03869343

 MMsINC code: MMs03078482
Type: Ionized
Formula: C5H5N4O3-
SMILES:   O=C([O-])c1[nH]cnc1NC(=O)N
InChI:   InChI=1/C5H6N4O3/c6-5(12)9-3-2(4(10)11)7-1-8-3/h1H,(H,7,8)(H,10,11)(H3,6,9,12)/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)=-45.8953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.12 g/mol  logS: -0.83243  SlogP: -1.7362  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.48753e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.0982  Sterimol/B3: 2.32911
  Sterimol/B4: 5.91361  Sterimol/L: 10.2114 
 
 Surface and Volume Properties
  Accessible surface: 321.891  Positive charged surface: 197.41  Negative charged surface: 124.481  Volume: 132.125
  Hydrophobic surface: 58.5462  Hydrophilic surface: 263.3448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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:


MMs03078481
PUBCHEM-ZINC03869343