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


ALFAAESAR-ZINC04682859

 MMsINC code: MMs00024947
Type: Neutral
Formula: C5H12N2
SMILES:   N1CC(N)CCC1
InChI:   InChI=1/C5H12N2/c6-5-2-1-3-7-4-5/h5,7H,1-4,6H2/t5-/m1/s1

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)=5.31999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.165 g/mol  logS: 0.39878  SlogP: -0.3029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223379  Sterimol/B1: 2.58385  Sterimol/B2: 2.66167  Sterimol/B3: 3.09195
  Sterimol/B4: 4.5465  Sterimol/L: 8.69691 
 
 Surface and Volume Properties
  Accessible surface: 278.222  Positive charged surface: 242.329  Negative charged surface: 35.8931  Volume: 113.375
  Hydrophobic surface: 190.382  Hydrophilic surface: 87.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00024948
ALFAAESAR-ZINC04682859