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


PUBCHEM-ZINC05141084

 MMsINC code: MMs03212751
Type: Neutral
Formula: C14H19N5O5
SMILES:   OC1C(O)C(n2c3ncnc(N)c3nc2)CC1COC(=O)COC
InChI:   InChI=1/C14H19N5O5/c1-23-4-9(20)24-3-7-2-8(12(22)11(7)21)19-6-18-10-13(15)16-5-17-14(10)19/h5-8,11-12,21-22H,2-4H2,1H3,(H2,15,16,17)/t7-,8-,11-,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)=90.3183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.336 g/mol  logS: -1.97076  SlogP: -1.0236  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0578264  Sterimol/B1: 3.10632  Sterimol/B2: 3.71658  Sterimol/B3: 4.32494
  Sterimol/B4: 4.61913  Sterimol/L: 19.6522 
 
 Surface and Volume Properties
  Accessible surface: 590.444  Positive charged surface: 479.382  Negative charged surface: 111.063  Volume: 296.25
  Hydrophobic surface: 306.318  Hydrophilic surface: 284.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.