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


PUBCHEM-ZINC06381971

 MMsINC code: MMs03696531
Type: Neutral
Formula: C9H16N6O2
SMILES:   OC(C(O)C)C1Nc2c(nc(nc2N)N)NC1
InChI:   InChI=1/C9H16N6O2/c1-3(16)6(17)4-2-12-8-5(13-4)7(10)14-9(11)15-8/h3-4,6,13,16-17H,2H2,1H3,(H5,10,11,12,14,15)/t3-,4+,6+/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)=96.1136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.267 g/mol  logS: -0.61765  SlogP: -1.4113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584272  Sterimol/B1: 2.98535  Sterimol/B2: 3.44972  Sterimol/B3: 4.17363
  Sterimol/B4: 5.09682  Sterimol/L: 13.6829 
 
 Surface and Volume Properties
  Accessible surface: 432.06  Positive charged surface: 338.675  Negative charged surface: 93.385  Volume: 214.375
  Hydrophobic surface: 133.855  Hydrophilic surface: 298.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.