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


PUBCHEM-ZINC00332007

 MMsINC code: MMs02656867
Type: Neutral
Formula: C9H11N3
SMILES:   n1cc(cnc1C(C)(C)C)C#N
InChI:   InChI=1/C9H11N3/c1-9(2,3)8-11-5-7(4-10)6-12-8/h5-6H,1-3H3

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)=28.6154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.208 g/mol  logS: -1.23627  SlogP: 1.64578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153187  Sterimol/B1: 2.37506  Sterimol/B2: 2.91344  Sterimol/B3: 4.35631
  Sterimol/B4: 4.87417  Sterimol/L: 11.7841 
 
 Surface and Volume Properties
  Accessible surface: 368.515  Positive charged surface: 258.407  Negative charged surface: 110.108  Volume: 170.125
  Hydrophobic surface: 227.631  Hydrophilic surface: 140.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.