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


PUBCHEM-ZINC05353911

 MMsINC code: MMs03246298
Type: Neutral
Formula: C6H15N3O
SMILES:   O=C(N)C(NN)C(C)(C)C
InChI:   InChI=1/C6H15N3O/c1-6(2,3)4(9-8)5(7)10/h4,9H,8H2,1-3H3,(H2,7,10)/t4-/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)=60.1151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.206 g/mol  logS: -0.47291  SlogP: -0.6503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.433375  Sterimol/B1: 2.55803  Sterimol/B2: 4.11197  Sterimol/B3: 4.27613
  Sterimol/B4: 4.69729  Sterimol/L: 9.32391 
 
 Surface and Volume Properties
  Accessible surface: 331.342  Positive charged surface: 236.983  Negative charged surface: 94.3589  Volume: 151.5
  Hydrophobic surface: 122.321  Hydrophilic surface: 209.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.