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

Formula:C22H12N8O4ClF3 Mutagenic:high Tumorigenic:high Reproductive Effective:none 5-N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-6-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is not a drug-like molecule.
MolName5-N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-6-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
MolecularFormulaC22H12N8O4ClF3
Smiles[O-][N+](c(cc(cc1)-c2ccc(/C=N\Nc3nc4nonc4nc3Nc3cc(C(F)(F)F)ccc3)o2)c1Cl)=O
InChIInChI=1S/C22H12ClF3N8O4/c23-15-6-4-11(8-16(15)34(35)36)17-7-5-14(37-17)10-27-31-19-18(29-20-21(30-19)33-38-32-20)28-13-3-1-2-12(9-13)22(24,25)26/h1-10H,(H,28,29,32)(H,30,31,33)
InChIKSEZTVMQDEWMQOY-UHFFFAOYSA-N
TotalMolweight544.836
Molweight544.836
MonoisotopicMass544.062213
CLogP7.0604
CLogS-8.95
H Acceptors12
H Donors2
TotalSurfaceArea377.79
Relative PSA0.3625
PolarSurfaceArea160.08
Druglikeness-6.8113
Mutagenichigh
Tumorigenichigh
Reproductive Effectivenone
Irritantnone
Nasty Functionsaromatic nitro; imine/hydrazone of aldehyde
Shape Index0.5
Fragments1
Non HAtoms38
NonCHAtoms16
Electronegative Atoms16
Rotatable Bond8
Rings Closures5
Small Rings5
Aromatic Rings5
Aromatic Atoms26
Sp3Atoms2
Symmetricatoms2
Aromatic Nitrogens4
AcidicOxygens1
StereoCon

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