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


NCID-ZINC01571011

 MMsINC code: MMs02231223
Type: Neutral
Formula: C9H12N2
SMILES:   n1ccccc1CCN1CC1
InChI:   InChI=1/C9H12N2/c1-2-5-10-9(3-1)4-6-11-7-8-11/h1-3,5H,4,6-8H2

Download   format file 
Drug Similarity  |  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)=34.1891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.209 g/mol  logS: -0.36142  SlogP: 0.93967  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0644941  Sterimol/B1: 2.68345  Sterimol/B2: 2.85071  Sterimol/B3: 3.79321
  Sterimol/B4: 4.82093  Sterimol/L: 12.1329 
 
 Surface and Volume Properties
  Accessible surface: 369.304  Positive charged surface: 245.282  Negative charged surface: 124.022  Volume: 162.75
  Hydrophobic surface: 355.457  Hydrophilic surface: 13.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02231224
NCID-ZINC01571011