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


NCID-ZINC04720667

 MMsINC code: MMs02396550
Type: Neutral
Formula: C9H10N2
SMILES:   N#CC1C2CC(CC2)C1C#N
InChI:   InChI=1/C9H10N2/c10-4-8-6-1-2-7(3-6)9(8)5-11/h6-9H,1-3H2/t6-,7+,8-,9+

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)=49.2324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.193 g/mol  logS: -1.85424  SlogP: 1.69587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.693615  Sterimol/B1: 2.05399  Sterimol/B2: 2.91667  Sterimol/B3: 4.43876
  Sterimol/B4: 4.63738  Sterimol/L: 8.67196 
 
 Surface and Volume Properties
  Accessible surface: 321.364  Positive charged surface: 202.646  Negative charged surface: 118.718  Volume: 151.375
  Hydrophobic surface: 204.068  Hydrophilic surface: 117.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.