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


SIAL-ZINC00403052

 MMsINC code: MMs03912673
Type: Neutral
Formula: C7H7N5O
SMILES:   O=C1NC(=Nc2ncc(nc12)C)N
InChI:   InChI=1/C7H7N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h2H,1H3,(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)=22.5984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.167 g/mol  logS: -0.39995  SlogP: -0.52538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00991999  Sterimol/B1: 2.09788  Sterimol/B2: 2.51274  Sterimol/B3: 4.0144
  Sterimol/B4: 4.07278  Sterimol/L: 11.6764 
 
 Surface and Volume Properties
  Accessible surface: 345.007  Positive charged surface: 233.699  Negative charged surface: 111.307  Volume: 150.875
  Hydrophobic surface: 132.351  Hydrophilic surface: 212.656
 
 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.