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


ACROSORGANICS-ZINC02585535

 MMsINC code: MMs00014916
Type: Neutral
Formula: C6H9N3
SMILES:   n1cc(N)c(cc1N)C
InChI:   InChI=1/C6H9N3/c1-4-2-6(8)9-3-5(4)7/h2-3H,7H2,1H3,(H2,8,9)

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)=30.3292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.159 g/mol  logS: -0.04023  SlogP: 0.55442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206558  Sterimol/B1: 2.09903  Sterimol/B2: 2.35803  Sterimol/B3: 2.51176
  Sterimol/B4: 5.9461  Sterimol/L: 9.31985 
 
 Surface and Volume Properties
  Accessible surface: 302.251  Positive charged surface: 223.698  Negative charged surface: 78.5532  Volume: 124.75
  Hydrophobic surface: 159.6  Hydrophilic surface: 142.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs00014917
ACROSORGANICS-ZINC02585535