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


ACROSORGANICS-ZINC00388593

 MMsINC code: MMs00007081
Type: Neutral
Formula: C9H11N2+
SMILES:   [nH+]1c2cc(C)c(cc2[nH]c1)C
InChI:   InChI=1/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)/p+1

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)=23.1142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.201 g/mol  logS: -2.72803  SlogP: 1.59884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256487  Sterimol/B1: 2.38027  Sterimol/B2: 2.38108  Sterimol/B3: 2.56688
  Sterimol/B4: 5.53294  Sterimol/L: 10.4268 
 
 Surface and Volume Properties
  Accessible surface: 341.9  Positive charged surface: 252.411  Negative charged surface: 89.4893  Volume: 160
  Hydrophobic surface: 233.165  Hydrophilic surface: 108.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00007082
ACROSORGANICS-ZINC00388593