1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,5-difluorophenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide
Molecular Formula : C18H11N9O4F2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,5-difluorophenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide is not a drug-like molecule.
MolName : 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,5-difluorophenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide |
MolecularFormula : C18H11N9O4F2 |
Smiles : Nc1nonc1-n1nnc(C(N/N=C\c(cc(cc2)F)c2F)=O)c1-c(cc1)ccc1[N+]([O-])=O |
InChI : InChI=1S/C18H11F2N9O4/c19-11-3-6-13(20)10(7-11)8-22-24-18(30)14-15(9-1-4-12(5-2-9)29(31)32)28(27-23-14)17-16(21)25-33-26-17/h1-8H,(H2,21,25)(H,24,30) |
InChIK : JENIIDJFRNQFGB-UHFFFAOYSA-N |
TotalMolweight : 455.34 |
Molweight : 455.34 |
MonoisotopicMass : 455.090207 |
CLogP : 2.7256 |
CLogS : -4.294 |
H Acceptors : 13 |
H Donors : 2 |
TotalSurfaceArea : 325.33 |
Relative PSA : 0.4505 |
PolarSurfaceArea : 182.93 |
Druglikeness : -4.4321 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
Shape Index : 0.48485 |
Fragments : 1 |
Non HAtoms : 33 |
NonCHAtoms : 15 |
Electronegative Atoms : 15 |
Rotatable Bond : 6 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 4 |
Aromatic Atoms : 22 |
Sp3Atoms : 1 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 5 |
AcidicOxygens : 1 |
StereoCon : |