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


IFLAB-ZINC04941834

 MMsINC code: MMs02068986
Type: Neutral
Formula: C9H12N6O
SMILES:   O1CCN(CC1)c1ncnc2n(nnc12)C
InChI:   InChI=1/C9H12N6O/c1-14-8-7(12-13-14)9(11-6-10-8)15-2-4-16-5-3-15/h6H,2-5H2,1H3

Download   format file 
Drug Similarity  |  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)=104.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.236 g/mol  logS: -1.24818  SlogP: -0.0459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472369  Sterimol/B1: 2.8974  Sterimol/B2: 3.16695  Sterimol/B3: 3.37291
  Sterimol/B4: 5.44923  Sterimol/L: 12.6587 
 
 Surface and Volume Properties
  Accessible surface: 413.768  Positive charged surface: 340.271  Negative charged surface: 73.497  Volume: 197
  Hydrophobic surface: 281.486  Hydrophilic surface: 132.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.