MolName : (6Z)-6-(furan-2-ylmethylidene)-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
MolecularFormula : C16H15N5O4S |
Smiles : N=C(/C1=C/c2ccco2)N2N=C(CC(N3CCOCC3)=O)SC2=NC1=O |
InChI : InChI=1S/C16H15N5O4S/c17-14-11(8-10-2-1-5-25-10)15(23)18-16-21(14)19-12(26-16)9-13(22)20-3-6-24-7-4-20/h1-2,5,8,17H,3-4,6-7,9H2 |
InChIK : NPBOTVRQFCZBGT-UHFFFAOYSA-N |
TotalMolweight : 373.392 |
Molweight : 373.392 |
MonoisotopicMass : 373.084475 |
CLogP : -0.8838 |
CLogS : -0.96 |
H Acceptors : 9 |
H Donors : 1 |
TotalSurfaceArea : 265.8 |
Relative PSA : 0.42664 |
PolarSurfaceArea : 136.86 |
Druglikeness : 6.3436 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : twice activated DB |
Shape Index : 0.57692 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 3 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 1 |
Aromatic Atoms : 5 |
Sp3Atoms : 7 |
Symmetricatoms : 2 |
Amides : 1 |
BasicNitrogens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |