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


PUBCHEM-ZINC05489245

 MMsINC code: MMs03284411
Type: Neutral
Formula: C11H14N6O
SMILES:   O(CC)c1ccc(N2Nc3c(n[nH]c3N)N2)cc1
InChI:   InChI=1/C11H14N6O/c1-2-18-8-5-3-7(4-6-8)17-15-9-10(12)13-14-11(9)16-17/h3-6,15H,2H2,1H3,(H4,12,13,14,16)

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)=97.9037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.274 g/mol  logS: -1.44761  SlogP: 1.5646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00586972  Sterimol/B1: 2.37558  Sterimol/B2: 2.37565  Sterimol/B3: 3.49709
  Sterimol/B4: 4.65897  Sterimol/L: 16.2169 
 
 Surface and Volume Properties
  Accessible surface: 478.044  Positive charged surface: 317.01  Negative charged surface: 161.035  Volume: 227.75
  Hydrophobic surface: 263.065  Hydrophilic surface: 214.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.