4-bromo-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide

Formula:C22H14N6O6BrCl Mutagenic:high Tumorigenic:high Reproductive Effective:high 4-bromo-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide is not a drug-like molecule.

MolName	4-bromo-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
MolecularFormula	C22H14N6O6BrCl
Smiles	[O-][N+](c1ccc(Cn2nc(C(N/N=C\c3ccc(-c(cc(cc4)[N+]([O-])=O)c4Cl)o3)=O)c(Br)c2)cc1)=O
InChI	InChI=1S/C22H14BrClN6O6/c23-18-12-28(11-13-1-3-14(4-2-13)29(32)33)27-21(18)22(31)26-25-10-16-6-8-20(36-16)17-9-15(30(34)35)5-7-19(17)24/h1-10,12H,11H2,(H,26,31)
InChIK	KTQXVHMCOQCHHU-UHFFFAOYSA-N
TotalMolweight	573.746
Molweight	573.746
MonoisotopicMass	571.984672
CLogP	3.1023
CLogS	-7.252
H Acceptors	12
H Donors	1
TotalSurfaceArea	379.31
Relative PSA	0.33956
PolarSurfaceArea	164.06
Druglikeness	-1.5026
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	none
Nasty Functions	aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde
Shape Index	0.61111
Fragments	1
Non HAtoms	36
NonCHAtoms	14
Electronegative Atoms	14
Rotatable Bond	8
Rings Closures	4
Small Rings	4
Aromatic Rings	4
Aromatic Atoms	22
Sp3Atoms	3
Symmetricatoms	2
Aromatic Nitrogens	2
AcidicOxygens	2
StereoCon

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1 - 4-bromo-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide | 2 - 4-bromo-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide

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