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


PUBCHEM-ZINC01686120

 MMsINC code: MMs02818598
Type: Neutral
Formula: C12H16N4O
SMILES:   OCC1CC(n2c3ncnc(N)c3cc2)CC1
InChI:   InChI=1/C12H16N4O/c13-11-10-3-4-16(12(10)15-7-14-11)9-2-1-8(5-9)6-17/h3-4,7-9,17H,1-2,5-6H2,(H2,13,14,15)/t8-,9-/m1/s1

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)=32.1336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.287 g/mol  logS: -2.36879  SlogP: 1.4425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917763  Sterimol/B1: 2.50975  Sterimol/B2: 3.30406  Sterimol/B3: 3.7161
  Sterimol/B4: 6.03272  Sterimol/L: 14.2001 
 
 Surface and Volume Properties
  Accessible surface: 444.362  Positive charged surface: 333.948  Negative charged surface: 105.401  Volume: 224.75
  Hydrophobic surface: 257.693  Hydrophilic surface: 186.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.