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


PUBCHEM-ZINC06855950

 MMsINC code: MMs03875937
Type: Neutral
Formula: C9H12N2
SMILES:   n1ccc(cc1)CNCC=C
InChI:   InChI=1/C9H12N2/c1-2-5-11-8-9-3-6-10-7-4-9/h2-4,6-7,11H,1,5,8H2

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)=20.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.209 g/mol  logS: -0.36347  SlogP: 1.6236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888034  Sterimol/B1: 2.3424  Sterimol/B2: 3.33576  Sterimol/B3: 3.76983
  Sterimol/B4: 4.1011  Sterimol/L: 12.3006 
 
 Surface and Volume Properties
  Accessible surface: 376.322  Positive charged surface: 272.802  Negative charged surface: 103.52  Volume: 166.375
  Hydrophobic surface: 279.087  Hydrophilic surface: 97.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03875938
PUBCHEM-ZINC06855950