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


PUBCHEM-ZINC06069469

 MMsINC code: MMs03522365
Type: Neutral
Formula: C21H19N3O3
SMILES:   Oc1ccc2N=C3C(c2c1\N=C(/C(O)=O)\C)=C(C=1C(C=CN(C=1)C)=C3C)C
InChI:   InChI=1/C21H19N3O3/c1-10-14-9-24(4)8-7-13(14)11(2)19-17(10)18-15(23-19)5-6-16(25)20(18)22-12(3)21(26)27/h5-9,25H,1-4H3,(H,26,27)/b22-12-

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)=173.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.401 g/mol  logS: -4.18828  SlogP: 4.1019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664524  Sterimol/B1: 2.23588  Sterimol/B2: 3.40818  Sterimol/B3: 3.96522
  Sterimol/B4: 9.06107  Sterimol/L: 14.4717 
 
 Surface and Volume Properties
  Accessible surface: 569.673  Positive charged surface: 357.845  Negative charged surface: 200.602  Volume: 337.625
  Hydrophobic surface: 434.231  Hydrophilic surface: 135.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03522366
PUBCHEM-ZINC06069469