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


PUBCHEM-ZINC05114496

 MMsINC code: MMs03202616
Type: Neutral
Formula: C6H10N6O
SMILES:   O=C(N)c1[nH]cnc1NN=NCC
InChI:   InChI=1/C6H10N6O/c1-2-10-12-11-6-4(5(7)13)8-3-9-6/h3H,2H2,1H3,(H2,7,13)(H,8,9)(H,10,11)

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)=-8.18016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.187 g/mol  logS: -0.79884  SlogP: 0.3076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261669  Sterimol/B1: 2.43464  Sterimol/B2: 3.5871  Sterimol/B3: 3.59427
  Sterimol/B4: 5.12455  Sterimol/L: 13.1131 
 
 Surface and Volume Properties
  Accessible surface: 396.91  Positive charged surface: 281.681  Negative charged surface: 115.228  Volume: 164.125
  Hydrophobic surface: 187.155  Hydrophilic surface: 209.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: no related molecules available.