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


PUBCHEM-ZINC00337828

 MMsINC code: MMs02658332
Type: Neutral
Formula: C6H8N4O
SMILES:   O=C(N)c1nccnc1NC
InChI:   InChI=1/C6H8N4O/c1-8-6-4(5(7)11)9-2-3-10-6/h2-3H,1H3,(H2,7,11)(H,8,10)

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)=54.9382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.157 g/mol  logS: 0.61864  SlogP: -0.3828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204982  Sterimol/B1: 2.31156  Sterimol/B2: 2.42905  Sterimol/B3: 3.27173
  Sterimol/B4: 5.70916  Sterimol/L: 9.51705 
 
 Surface and Volume Properties
  Accessible surface: 333.145  Positive charged surface: 283.567  Negative charged surface: 49.5779  Volume: 137.375
  Hydrophobic surface: 186.613  Hydrophilic surface: 146.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.