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


PUBCHEM-ZINC06655429

 MMsINC code: MMs03835153
Type: Neutral
Formula: C8H12N6O
SMILES:   O=C1Nc2n(NC(C)=C1CC)c(nn2)N
InChI:   InChI=1/C8H12N6O/c1-3-5-4(2)13-14-7(9)11-12-8(14)10-6(5)15/h13H,3H2,1-2H3,(H2,9,11)(H,10,12,15)

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)=62.2522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.225 g/mol  logS: -1.96087  SlogP: 0.0399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599956  Sterimol/B1: 2.1221  Sterimol/B2: 3.64742  Sterimol/B3: 4.43006
  Sterimol/B4: 4.45349  Sterimol/L: 12.0318 
 
 Surface and Volume Properties
  Accessible surface: 386.588  Positive charged surface: 230.966  Negative charged surface: 155.621  Volume: 186
  Hydrophobic surface: 147.166  Hydrophilic surface: 239.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.