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


SIAL-ZINC04530652

 MMsINC code: MMs03917633
Type: Neutral
Formula: C19H17N2O3P
SMILES:   P(Oc1ccccc1)(Oc1ccccc1)(=O)\N=C(/N)\c1ccccc1
InChI:   InChI=1/C19H17N2O3P/c20-19(16-10-4-1-5-11-16)21-25(22,23-17-12-6-2-7-13-17)24-18-14-8-3-9-15-18/h1-15H,(H2,20,21,22)

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)=80.0469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.33 g/mol  logS: -5.26869  SlogP: 3.5878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220759  Sterimol/B1: 2.097  Sterimol/B2: 2.34978  Sterimol/B3: 6.74418
  Sterimol/B4: 9.01849  Sterimol/L: 14.1552 
 
 Surface and Volume Properties
  Accessible surface: 569.182  Positive charged surface: 316.476  Negative charged surface: 252.706  Volume: 325.375
  Hydrophobic surface: 477.909  Hydrophilic surface: 91.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.