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


IFLAB-ZINC01734290

 MMsINC code: MMs01985298
Type: Neutral
Formula: C7H10N2
SMILES:   [nH]1c2CCCCc2nc1
InChI:   InChI=1/C7H10N2/c1-2-4-7-6(3-1)8-5-9-7/h5H,1-4H2,(H,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)=11.1053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.171 g/mol  logS: -0.91738  SlogP: 1.28844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119001  Sterimol/B1: 2.90422  Sterimol/B2: 2.95385  Sterimol/B3: 3.35748
  Sterimol/B4: 4.33632  Sterimol/L: 9.56476 
 
 Surface and Volume Properties
  Accessible surface: 302.501  Positive charged surface: 258.62  Negative charged surface: 43.8809  Volume: 128.5
  Hydrophobic surface: 251.446  Hydrophilic surface: 51.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01985299
IFLAB-ZINC01734290