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


PUBCHEM-ZINC06904759

 MMsINC code: MMs03895540
Type: Neutral
Formula: C4H10N4O
SMILES:   O=C(N)C1NCNC1N
InChI:   InChI=1/C4H10N4O/c5-3-2(4(6)9)7-1-8-3/h2-3,7-8H,1,5H2,(H2,6,9)/t2-,3-/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)=0.354289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.151 g/mol  logS: 1.17059  SlogP: -2.7246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212363  Sterimol/B1: 2.69156  Sterimol/B2: 2.75301  Sterimol/B3: 3.08523
  Sterimol/B4: 4.88817  Sterimol/L: 9.1753 
 
 Surface and Volume Properties
  Accessible surface: 302.93  Positive charged surface: 235.894  Negative charged surface: 67.0359  Volume: 120
  Hydrophobic surface: 66.4189  Hydrophilic surface: 236.5111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03895541
PUBCHEM-ZINC06904759