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


PUBCHEM-ZINC00339538

 MMsINC code: MMs02658871
Type: Neutral
Formula: C7H7N5O2
SMILES:   O=C1N(C=2N=C(NC(=O)C=2N=C1)N)C
InChI:   InChI=1/C7H7N5O2/c1-12-3(13)2-9-4-5(12)10-7(8)11-6(4)14/h2H,1H3,(H3,8,10,11,14)

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)=18.4562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.166 g/mol  logS: -1.37686  SlogP: -1.8572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140829  Sterimol/B1: 1.969  Sterimol/B2: 2.37291  Sterimol/B3: 2.37718
  Sterimol/B4: 6.77703  Sterimol/L: 10.7509 
 
 Surface and Volume Properties
  Accessible surface: 346.942  Positive charged surface: 256.441  Negative charged surface: 90.5017  Volume: 159.125
  Hydrophobic surface: 104.309  Hydrophilic surface: 242.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.