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


APOLLO-ZINC00166836

 MMsINC code: MMs00048190
Type: Neutral
Formula: C7H7N3
SMILES:   Nc1cc(ccc1N)C#N
InChI:   InChI=1/C7H7N3/c8-4-5-1-2-6(9)7(10)3-5/h1-3H,9-10H2

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)=45.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.154 g/mol  logS: -1.17757  SlogP: 0.722684  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.73984e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09853  Sterimol/B3: 2.84641
  Sterimol/B4: 5.26811  Sterimol/L: 10.4692 
 
 Surface and Volume Properties
  Accessible surface: 309.866  Positive charged surface: 185.722  Negative charged surface: 124.144  Volume: 134
  Hydrophobic surface: 124.849  Hydrophilic surface: 185.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.