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2-N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-6-morpholin-4-yl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine

Formula:C25H20N8O4ClF3 Mutagenic:high Tumorigenic:high Reproductive Effective:none 2-N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-6-morpholin-4-yl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is not a drug-like molecule.
MolName2-N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-6-morpholin-4-yl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
MolecularFormulaC25H20N8O4ClF3
Smiles[O-][N+](c(cc1)cc(Cl)c1-c1ccc(/C=N\Nc2nc(N3CCOCC3)nc(Nc3cc(C(F)(F)F)ccc3)n2)o1)=O
InChIInChI=1S/C25H20ClF3N8O4/c26-20-13-17(37(38)39)4-6-19(20)21-7-5-18(41-21)14-30-35-23-32-22(33-24(34-23)36-8-10-40-11-9-36)31-16-3-1-2-15(12-16)25(27,28)29/h1-7,12-14H,8-11H2,(H2,31,32,33,34,35)
InChIKKNYKSMRTBCTAMU-UHFFFAOYSA-N
TotalMolweight588.933
Molweight588.933
MonoisotopicMass588.124813
CLogP6.4223
CLogS-8.45
H Acceptors12
H Donors2
TotalSurfaceArea416.58
Relative PSA0.30107
PolarSurfaceArea146.52
Druglikeness-6.9467
Mutagenichigh
Tumorigenichigh
Reproductive Effectivenone
Irritanthigh
Nasty Functionsaromatic nitro; imine/hydrazone of aldehyde
Shape Index0.5122
Fragments1
Non HAtoms41
NonCHAtoms16
Electronegative Atoms16
Rotatable Bond9
Rings Closures5
Small Rings5
Aromatic Rings4
Aromatic Atoms23
Sp3Atoms7
Symmetricatoms4
Aromatic Nitrogens3
BasicNitrogens3
AcidicOxygens1
StereoCon

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