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


NCID-ZINC04806201

 MMsINC code: MMs02409104
Type: Neutral
Formula: C14H16N6O2
SMILES:   o1cccc1CNc1nc(nc2[nH]cnc12)N1CCOCC1
InChI:   InChI=1/C14H16N6O2/c1-2-10(22-5-1)8-15-12-11-13(17-9-16-11)19-14(18-12)20-3-6-21-7-4-20/h1-2,5,9H,3-4,6-8H2,(H2,15,16,17,18,19)

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)=87.8161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.322 g/mol  logS: -3.91976  SlogP: 1.661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048421  Sterimol/B1: 2.93928  Sterimol/B2: 3.47341  Sterimol/B3: 3.67757
  Sterimol/B4: 8.22914  Sterimol/L: 15.7246 
 
 Surface and Volume Properties
  Accessible surface: 541.796  Positive charged surface: 411.769  Negative charged surface: 130.027  Volume: 272.75
  Hydrophobic surface: 407.418  Hydrophilic surface: 134.378
 
 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.