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


IBS-ZINC01299914

 MMsINC code: MMs01766492
Type: Tautomer
Formula: C10H17N
SMILES:   N1(CC#C)C(CCCC1C)C
InChI:   InChI=1/C10H17N/c1-4-8-11-9(2)6-5-7-10(11)3/h1,9-10H,5-8H2,2-3H3/t9-,10-/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)=27.6518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.253 g/mol  logS: -1.81565  SlogP: 1.88251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.302118  Sterimol/B1: 2.02379  Sterimol/B2: 2.76437  Sterimol/B3: 4.80149
  Sterimol/B4: 5.99796  Sterimol/L: 10.5998 
 
 Surface and Volume Properties
  Accessible surface: 362.906  Positive charged surface: 235.173  Negative charged surface: 127.733  Volume: 179.25
  Hydrophobic surface: 306.276  Hydrophilic surface: 56.63
 
 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:  
   
Parent related molecule:


MMs01766491
IBS-ZINC01299914