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


PUBCHEM-ZINC06584771

 MMsINC code: MMs03809501
Type: Neutral
Formula: C7H12N3O5P
SMILES:   P(O)(O)(=O)COCCN1C=CC(=NC1=O)N
InChI:   InChI=1/C7H12N3O5P/c8-6-1-2-10(7(11)9-6)3-4-15-5-16(12,13)14/h1-2H,3-5H2,(H2,8,9,11)(H2,12,13,14)

Download   format file 
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)=-9.62148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.163 g/mol  logS: 0.31356  SlogP: -1.6255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187464  Sterimol/B1: 2.57241  Sterimol/B2: 4.09357  Sterimol/B3: 4.53731
  Sterimol/B4: 4.97061  Sterimol/L: 11.879 
 
 Surface and Volume Properties
  Accessible surface: 421.226  Positive charged surface: 276.429  Negative charged surface: 144.797  Volume: 198.75
  Hydrophobic surface: 173.21  Hydrophilic surface: 248.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.