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


PUBCHEM-ZINC00968546

 MMsINC code: MMs02746158
Type: Neutral
Formula: C14H14N6O
SMILES:   O(CC)c1nc(nc(-c2ccccc2)c1-n1ncnc1)N
InChI:   InChI=1/C14H14N6O/c1-2-21-13-12(20-9-16-8-17-20)11(18-14(15)19-13)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H2,15,18,19)

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)=37.1726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.307 g/mol  logS: -4.01076  SlogP: 1.7052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528363  Sterimol/B1: 2.71497  Sterimol/B2: 3.164  Sterimol/B3: 4.29284
  Sterimol/B4: 7.06131  Sterimol/L: 14.7958 
 
 Surface and Volume Properties
  Accessible surface: 511.428  Positive charged surface: 354.561  Negative charged surface: 154.365  Volume: 263.375
  Hydrophobic surface: 322.223  Hydrophilic surface: 189.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.