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


PUBCHEM-ZINC00331029

 MMsINC code: MMs02656623
Type: Neutral
Formula: C7H10N2
SMILES:   n1c(cc(nc1C)C)C
InChI:   InChI=1/C7H10N2/c1-5-4-6(2)9-7(3)8-5/h4H,1-3H3

Download   format file 
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)=14.0279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.171 g/mol  logS: -0.90681  SlogP: 1.40186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678554  Sterimol/B1: 2.23143  Sterimol/B2: 2.51214  Sterimol/B3: 2.51375
  Sterimol/B4: 7.25583  Sterimol/L: 8.71518 
 
 Surface and Volume Properties
  Accessible surface: 327.506  Positive charged surface: 220.547  Negative charged surface: 106.958  Volume: 134.125
  Hydrophobic surface: 299.115  Hydrophilic surface: 28.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.