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


PUBCHEM-ZINC05010526

 MMsINC code: MMs03189012
Type: Neutral
Formula: C12H16N6O4
SMILES:   O1C(C2OC(OC2C1n1nnc2c1ncnc2N)(C)C)CO
InChI:   InChI=1/C12H16N6O4/c1-12(2)21-7-5(3-19)20-11(8(7)22-12)18-10-6(16-17-18)9(13)14-4-15-10/h4-5,7-8,11,19H,3H2,1-2H3,(H2,13,14,15)/t5-,7-,8+,11-/m0/s1

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)=98.5142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.298 g/mol  logS: -1.86434  SlogP: -0.6912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203175  Sterimol/B1: 2.39696  Sterimol/B2: 3.6291  Sterimol/B3: 4.35708
  Sterimol/B4: 8.95009  Sterimol/L: 12.7468 
 
 Surface and Volume Properties
  Accessible surface: 510.179  Positive charged surface: 358.287  Negative charged surface: 151.892  Volume: 260.75
  Hydrophobic surface: 207.945  Hydrophilic surface: 302.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.