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


NCID-ZINC01703796

 MMsINC code: MMs02332774
Type: Neutral
Formula: C8H13N2O3P
SMILES:   P(=O)(NOC)(NOC)c1ccccc1
InChI:   InChI=1/C8H13N2O3P/c1-12-9-14(11,10-13-2)8-6-4-3-5-7-8/h3-7H,1-2H3,(H2,9,10,11)

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)=37.3573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.177 g/mol  logS: -1.3951  SlogP: -0.2632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105785  Sterimol/B1: 2.5806  Sterimol/B2: 3.02888  Sterimol/B3: 4.49145
  Sterimol/B4: 7.05956  Sterimol/L: 12.6703 
 
 Surface and Volume Properties
  Accessible surface: 441.24  Positive charged surface: 292.448  Negative charged surface: 148.792  Volume: 199
  Hydrophobic surface: 374.91  Hydrophilic surface: 66.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.