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


NCID-ZINC01684922

 MMsINC code: MMs02318222
Type: Neutral
Formula: C9H13N
SMILES:   N#CC1C2CCC(C1)CC2
InChI:   InChI=1/C9H13N/c10-6-9-5-7-1-3-8(9)4-2-7/h7-9H,1-5H2/t7-,8+,9-/m1/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)=24.9925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.21 g/mol  logS: -2.75083  SlogP: 2.33628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.676994  Sterimol/B1: 2.96628  Sterimol/B2: 3.52424  Sterimol/B3: 3.74609
  Sterimol/B4: 4.14524  Sterimol/L: 9.63664 
 
 Surface and Volume Properties
  Accessible surface: 311.845  Positive charged surface: 222.771  Negative charged surface: 89.0743  Volume: 148
  Hydrophobic surface: 247.503  Hydrophilic surface: 64.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.