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


NCID-ZINC01569020

 MMsINC code: MMs02229713
Type: Neutral
Formula: C9H13N
SMILES:   N#CC1(CC(C=CC1)C)C
InChI:   InChI=1/C9H13N/c1-8-4-3-5-9(2,6-8)7-10/h3-4,8H,5-6H2,1-2H3/t8-,9-/m0/s1

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)=20.895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.21 g/mol  logS: -1.3751  SlogP: 2.50238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260925  Sterimol/B1: 2.64264  Sterimol/B2: 2.76677  Sterimol/B3: 4.96387
  Sterimol/B4: 5.23392  Sterimol/L: 9.72964 
 
 Surface and Volume Properties
  Accessible surface: 332.822  Positive charged surface: 215.498  Negative charged surface: 117.324  Volume: 155.375
  Hydrophobic surface: 214.328  Hydrophilic surface: 118.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.