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


PUBCHEM-ZINC05965190

 MMsINC code: MMs03465485
Type: Neutral
Formula: C5H8N4O2
SMILES:   O=C1NC(=O)N=NC1N(C)C
InChI:   InChI=1/C5H8N4O2/c1-9(2)3-4(10)6-5(11)8-7-3/h3H,1-2H3,(H,6,10,11)/t3-/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)=41.8802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.145 g/mol  logS: -0.17326  SlogP: -0.4239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265951  Sterimol/B1: 2.63865  Sterimol/B2: 3.33795  Sterimol/B3: 4.06272
  Sterimol/B4: 4.09614  Sterimol/L: 9.81096 
 
 Surface and Volume Properties
  Accessible surface: 309.356  Positive charged surface: 201.473  Negative charged surface: 107.883  Volume: 133.625
  Hydrophobic surface: 149.008  Hydrophilic surface: 160.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.