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


PUBCHEM-ZINC05439950

 MMsINC code: MMs03269661
Type: Neutral
Formula: C5H10N2
SMILES:   NC(CC#N)(C)C
InChI:   InChI=1/C5H10N2/c1-5(2,7)3-4-6/h3,7H2,1-2H3

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)=9.61772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.149 g/mol  logS: -0.19561  SlogP: 0.637384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.598508  Sterimol/B1: 2.07686  Sterimol/B2: 2.5682  Sterimol/B3: 4.08102
  Sterimol/B4: 4.55992  Sterimol/L: 8.62906 
 
 Surface and Volume Properties
  Accessible surface: 279.206  Positive charged surface: 185.632  Negative charged surface: 93.5739  Volume: 112.125
  Hydrophobic surface: 122.326  Hydrophilic surface: 156.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03269662
PUBCHEM-ZINC05439950