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


PUBCHEM-ZINC05187372

 MMsINC code: MMs03221601
Type: Neutral
Formula: C5H8N6O
SMILES:   O=C(N)c1[nH]cnc1NN=NC
InChI:   InChI=1/C5H8N6O/c1-7-11-10-5-3(4(6)12)8-2-9-5/h2H,1H3,(H2,6,12)(H,7,10)(H,8,9)

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)=-6.14319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.16 g/mol  logS: -0.47163  SlogP: -0.0825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00891754  Sterimol/B1: 2.37493  Sterimol/B2: 2.37546  Sterimol/B3: 3.75957
  Sterimol/B4: 4.99045  Sterimol/L: 12.0728 
 
 Surface and Volume Properties
  Accessible surface: 361.738  Positive charged surface: 265.733  Negative charged surface: 96.0047  Volume: 146.75
  Hydrophobic surface: 169.877  Hydrophilic surface: 191.861
 
 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.