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


NCID-ZINC01851960

 MMsINC code: MMs02371678
Type: Neutral
Formula: C5H12N2
SMILES:   NC1CCCC1N
InChI:   InChI=1/C5H12N2/c6-4-2-1-3-5(4)7/h4-5H,1-3,6-7H2/t4-,5-/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)=19.6367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.165 g/mol  logS: 0.27259  SlogP: -0.1751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.32957  Sterimol/B1: 2.42776  Sterimol/B2: 2.73011  Sterimol/B3: 3.21119
  Sterimol/B4: 5.34956  Sterimol/L: 7.73518 
 
 Surface and Volume Properties
  Accessible surface: 283.636  Positive charged surface: 226.06  Negative charged surface: 57.5755  Volume: 113.875
  Hydrophobic surface: 164.685  Hydrophilic surface: 118.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02371679
NCID-ZINC01851960