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


NCID-ZINC05085618

 MMsINC code: MMs02438958
Type: Neutral
Formula: C13H16N6O4
SMILES:   O1C(C2OC(OC2C1n1c2ncnc(N)c2nc1)(C)C)C(=O)N
InChI:   InChI=1/C13H16N6O4/c1-13(2)22-6-7(10(15)20)21-12(8(6)23-13)19-4-18-5-9(14)16-3-17-11(5)19/h3-4,6-8,12H,1-2H3,(H2,15,20)(H2,14,16,17)/t6-,7+,8+,12-/m1/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)=88.7015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.309 g/mol  logS: -2.99336  SlogP: -0.5932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190136  Sterimol/B1: 2.35746  Sterimol/B2: 3.70752  Sterimol/B3: 4.25536
  Sterimol/B4: 8.44785  Sterimol/L: 13.1979 
 
 Surface and Volume Properties
  Accessible surface: 521.473  Positive charged surface: 374.212  Negative charged surface: 147.261  Volume: 272
  Hydrophobic surface: 191.919  Hydrophilic surface: 329.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.