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


ALFAAESAR-ZINC00156093

 MMsINC code: MMs00020027
Type: Neutral
Formula: C7H9N3O2
SMILES:   Oc1ccc(cc1N)C(=O)NN
InChI:   InChI=1/C7H9N3O2/c8-5-3-4(7(12)10-9)1-2-6(5)11/h1-3,11H,8-9H2,(H,10,12)

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)=69.9655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.168 g/mol  logS: -0.97586  SlogP: -0.4221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00815189  Sterimol/B1: 2.10244  Sterimol/B2: 2.18948  Sterimol/B3: 3.01915
  Sterimol/B4: 4.95272  Sterimol/L: 11.3788 
 
 Surface and Volume Properties
  Accessible surface: 344.817  Positive charged surface: 219.097  Negative charged surface: 125.72  Volume: 149.875
  Hydrophobic surface: 115.085  Hydrophilic surface: 229.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.