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


ACROSORGANICS-ZINC04976322

 MMsINC code: MMs00018633
Type: Neutral
Formula: C5H6N4O
SMILES:   O=Nc1ccc(nc1N)N
InChI:   InChI=1/C5H6N4O/c6-4-2-1-3(9-10)5(7)8-4/h1-2H,(H4,6,7,8)

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)=26.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.13 g/mol  logS: -0.64796  SlogP: 0.6439  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.15757e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09888  Sterimol/B3: 2.53795
  Sterimol/B4: 5.62488  Sterimol/L: 9.3122 
 
 Surface and Volume Properties
  Accessible surface: 297.668  Positive charged surface: 172.052  Negative charged surface: 125.616  Volume: 120.125
  Hydrophobic surface: 125.836  Hydrophilic surface: 171.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.