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


PUBCHEM-ZINC05605972

 MMsINC code: MMs03322818
Type: Neutral
Formula: C6H11N3O2
SMILES:   O(C(=O)C1NC(=NCC1)N)C
InChI:   InChI=1/C6H11N3O2/c1-11-5(10)4-2-3-8-6(7)9-4/h4H,2-3H2,1H3,(H3,7,8,9)/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)=-13.5543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.173 g/mol  logS: -0.56387  SlogP: -1.164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619636  Sterimol/B1: 2.90356  Sterimol/B2: 2.9847  Sterimol/B3: 3.5259
  Sterimol/B4: 4.34112  Sterimol/L: 11.5574 
 
 Surface and Volume Properties
  Accessible surface: 350.827  Positive charged surface: 287.948  Negative charged surface: 62.8791  Volume: 146.375
  Hydrophobic surface: 202.146  Hydrophilic surface: 148.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.