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


MICROSOURCE-ZINC01627047

 MMsINC code: MMs02187853
Type: Neutral
Formula: C7H5N5O3
SMILES:   O=C1NC(=Nc2ncc(nc12)C(O)=O)N
InChI:   InChI=1/C7H5N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h1H,(H,14,15)(H3,8,9,11,12,13)

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)=35.0696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.149 g/mol  logS: -0.20888  SlogP: -1.1356  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.10595e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09869  Sterimol/B3: 2.27735
  Sterimol/B4: 6.01037  Sterimol/L: 12.2532 
 
 Surface and Volume Properties
  Accessible surface: 359.782  Positive charged surface: 227.097  Negative charged surface: 132.685  Volume: 159.875
  Hydrophobic surface: 40.2845  Hydrophilic surface: 319.4975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02187854
MICROSOURCE-ZINC01627047