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


PUBCHEM-ZINC05545624

 MMsINC code: MMs03303432
Type: Neutral
Formula: C16H19N5O6
SMILES:   O=C1NC(=O)N=C2N(c3cc(N)c(cc3N=C12)C)CC(O)C(O)C(O)CO
InChI:   InChI=1/C16H19N5O6/c1-6-2-8-9(3-7(6)17)21(4-10(23)13(25)11(24)5-22)14-12(18-8)15(26)20-16(27)19-14/h2-3,10-11,13,22-25H,4-5,17H2,1H3,(H,20,26,27)/t10-,11+,13+/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)=119.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.357 g/mol  logS: -2.0161  SlogP: -1.80698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598521  Sterimol/B1: 2.54459  Sterimol/B2: 2.84665  Sterimol/B3: 3.59887
  Sterimol/B4: 10.3117  Sterimol/L: 15.3268 
 
 Surface and Volume Properties
  Accessible surface: 575.352  Positive charged surface: 370.371  Negative charged surface: 204.981  Volume: 317
  Hydrophobic surface: 235.92  Hydrophilic surface: 339.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.