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


AURORAFEINCHEMIE-ZINC06732180

 MMsINC code: MMs00480208
Type: Neutral
Formula: C8H13N2+
SMILES:   [NH3+]C(C)c1ccc(N)cc1
InChI:   InChI=1/C8H12N2/c1-6(9)7-2-4-8(10)5-3-7/h2-6H,9-10H2,1H3/p+1/t6-/m0/s1

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)=23.8318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.206 g/mol  logS: -1.0735  SlogP: 0.6672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119083  Sterimol/B1: 2.50631  Sterimol/B2: 3.02085  Sterimol/B3: 4.16547
  Sterimol/B4: 4.41509  Sterimol/L: 10.9297 
 
 Surface and Volume Properties
  Accessible surface: 345.237  Positive charged surface: 255.632  Negative charged surface: 89.6046  Volume: 153.125
  Hydrophobic surface: 200.344  Hydrophilic surface: 144.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00480209
AURORAFEINCHEMIE-ZINC06732180