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


NCID-ZINC01682427

 MMsINC code: MMs02316169
Type: Neutral
Formula: C5H11N2+
SMILES:   [N+](CC#N)(C)(C)C
InChI:   InChI=1/C5H11N2/c1-7(2,3)5-4-6/h5H2,1-3H3/q+1

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)=34.5659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 99.157 g/mol  logS: 0.26458  SlogP: 0.216184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.621145  Sterimol/B1: 2.28562  Sterimol/B2: 2.37393  Sterimol/B3: 4.00586
  Sterimol/B4: 4.77519  Sterimol/L: 8.9126 
 
 Surface and Volume Properties
  Accessible surface: 280.775  Positive charged surface: 235.912  Negative charged surface: 44.8623  Volume: 116.5
  Hydrophobic surface: 152.866  Hydrophilic surface: 127.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.