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


PUBCHEM-ZINC05930243

 MMsINC code: MMs03448999
Type: Neutral
Formula: C11H14N5O3PS
SMILES:   S=P(OCC1OC(n2c3ncnc(N)c3nc2)C=C1)(O)C
InChI:   InChI=1/C11H14N5O3PS/c1-20(17,21)18-4-7-2-3-8(19-7)16-6-15-9-10(12)13-5-14-11(9)16/h2-3,5-8H,4H2,1H3,(H,17,21)(H2,12,13,14)/t7-,8+,20+/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)=32.4458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.305 g/mol  logS: -3.00506  SlogP: 0.9058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541455  Sterimol/B1: 2.23121  Sterimol/B2: 2.83168  Sterimol/B3: 4.07561
  Sterimol/B4: 6.58781  Sterimol/L: 16.0957 
 
 Surface and Volume Properties
  Accessible surface: 545.552  Positive charged surface: 350.537  Negative charged surface: 195.015  Volume: 274.875
  Hydrophobic surface: 206.94  Hydrophilic surface: 338.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.