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


PUBCHEM-ZINC05700481

 MMsINC code: MMs03353002
Type: Neutral
Formula: C6H11N3O
SMILES:   O=C(NC)C12N(N1)CCC2
InChI:   InChI=1/C6H11N3O/c1-7-5(10)6-3-2-4-9(6)8-6/h8H,2-4H2,1H3,(H,7,10)/t6-,9+/m0/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)=37.0038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.174 g/mol  logS: 0.12147  SlogP: -0.9573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133084  Sterimol/B1: 3.1052  Sterimol/B2: 3.15752  Sterimol/B3: 3.15906
  Sterimol/B4: 3.70258  Sterimol/L: 10.373 
 
 Surface and Volume Properties
  Accessible surface: 330.961  Positive charged surface: 250.212  Negative charged surface: 80.7494  Volume: 140
  Hydrophobic surface: 226.674  Hydrophilic surface: 104.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.