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


NCID-ZINC01621612

 MMsINC code: MMs02269480
Type: Tautomer
Formula: C7H11N2+
SMILES:   [nH+]1c(C)c(ccc1N)C
InChI:   InChI=1/C7H10N2/c1-5-3-4-7(8)9-6(5)2/h3-4H,1-2H3,(H2,8,9)/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)=21.0758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.179 g/mol  logS: -0.60835  SlogP: 0.69974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036003  Sterimol/B1: 2.38131  Sterimol/B2: 2.38513  Sterimol/B3: 3.21532
  Sterimol/B4: 5.26909  Sterimol/L: 9.49422 
 
 Surface and Volume Properties
  Accessible surface: 317.51  Positive charged surface: 223.149  Negative charged surface: 94.3607  Volume: 135.125
  Hydrophobic surface: 219.585  Hydrophilic surface: 97.925
 
 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:  
   
Parent related molecule:


MMs02269479
NCID-ZINC01621612