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


PUBCHEM-ZINC06031335

 MMsINC code: MMs03503887
Type: Neutral
Formula: C9H13N
SMILES:   N#CC1CC(C=C(C1)C)C
InChI:   InChI=1/C9H13N/c1-7-3-8(2)5-9(4-7)6-10/h3,7,9H,4-5H2,1-2H3/t7-,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)=13.8442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.21 g/mol  logS: -1.50373  SlogP: 2.50238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15741  Sterimol/B1: 2.48848  Sterimol/B2: 2.54545  Sterimol/B3: 3.26675
  Sterimol/B4: 7.46969  Sterimol/L: 9.38638 
 
 Surface and Volume Properties
  Accessible surface: 345.075  Positive charged surface: 235.24  Negative charged surface: 109.835  Volume: 154.875
  Hydrophobic surface: 238.142  Hydrophilic surface: 106.933
 
 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.