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


ACROSORGANICS-ZINC03861504

 MMsINC code: MMs00015970
Type: Tautomer
Formula: C9H12N2
SMILES:   n1ccc(N2CCCC2)cc1
InChI:   InChI=1/C9H12N2/c1-2-8-11(7-1)9-3-5-10-6-4-9/h3-6H,1-2,7-8H2

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)=85.3472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.209 g/mol  logS: -0.60653  SlogP: 1.6818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806287  Sterimol/B1: 2.42943  Sterimol/B2: 2.44421  Sterimol/B3: 3.43876
  Sterimol/B4: 4.80204  Sterimol/L: 10.0738 
 
 Surface and Volume Properties
  Accessible surface: 339.888  Positive charged surface: 271.972  Negative charged surface: 67.916  Volume: 156.375
  Hydrophobic surface: 308.89  Hydrophilic surface: 30.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:  
   
Parent related molecule:


MMs00015969
ACROSORGANICS-ZINC03861504