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


PUBCHEM-ZINC04822015

 MMsINC code: MMs03175090
Type: Neutral
Formula: C13H17N5O4
SMILES:   O1C2C(OC(OC2)(C)C)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C13H17N5O4/c1-13(2)20-3-6-9(22-13)8(19)12(21-6)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12,19H,3H2,1-2H3,(H2,14,15,16)/t6-,8-,9+,12+/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)=88.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.31 g/mol  logS: -2.51226  SlogP: -0.0862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594325  Sterimol/B1: 2.35671  Sterimol/B2: 3.29647  Sterimol/B3: 4.21969
  Sterimol/B4: 5.14289  Sterimol/L: 15.5876 
 
 Surface and Volume Properties
  Accessible surface: 500.287  Positive charged surface: 377.851  Negative charged surface: 122.436  Volume: 267
  Hydrophobic surface: 249.262  Hydrophilic surface: 251.025
 
 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


MMs03175091
PUBCHEM-ZINC04822015