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


ACROSORGANICS-ZINC00154435

 MMsINC code: MMs00004895
Type: Neutral
Formula: C9H11N2+
SMILES:   [NH+]=1CCNC=1c1ccccc1
InChI:   InChI=1/C9H10N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-5H,6-7H2,(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)=30.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.201 g/mol  logS: -1.75023  SlogP: -0.883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503121  Sterimol/B1: 2.80797  Sterimol/B2: 2.80928  Sterimol/B3: 3.5817
  Sterimol/B4: 3.58438  Sterimol/L: 10.9697 
 
 Surface and Volume Properties
  Accessible surface: 349.64  Positive charged surface: 256.916  Negative charged surface: 92.7246  Volume: 156.375
  Hydrophobic surface: 271.701  Hydrophilic surface: 77.939
 
 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


MMs00004896
ACROSORGANICS-ZINC00154435