(Z)-1-[5-(3,5-dinitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine

Formula:C13H8N6O5 Mutagenic:high Tumorigenic:high Reproductive Effective:high (Z)-1-[5-(3,5-dinitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine is not a drug-like molecule.

MolName	(Z)-1-[5-(3,5-dinitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
MolecularFormula	C13H8N6O5
Smiles	c1cc(oc1C=Nn2cnnc2)c3cc(cc(c3)[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C13H8N6O5/c20-18(21)10-3-9(4-11(5-10)19(22)23)13-2-1-12(24-13)6-16-17-7-14-15-8-17/h1-8H
InChIK	FCFOSPYQGNODQC-UHFFFAOYSA-N
TotalMolweight	328.244
Molweight	328.244
MonoisotopicMass	328.055619
CLogP	0.324
CLogS	-6.69
H Acceptors	11
TotalSurfaceArea	241.29
Relative PSA	0.47772
PolarSurfaceArea	147.85
Druglikeness	0.90369
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	none
Nasty Functions	aromatic nitro; imine/hydrazone of aldehyde
Shape Index	0.54167
Fragments	1
Non HAtoms	24
NonCHAtoms	11
Electronegative Atoms	11
Rotatable Bond	5
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	16
Sp3Atoms	2
Symmetricatoms	7
Aromatic Nitrogens	3
AcidicOxygens	2
StereoCon

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1 - (Z)-1-[5-(3,5-dinitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine | 2 - (Z)-1-[5-(3,5-dinitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine

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