6-(azepan-1-yl)-2-N-[(Z)-(4-chlorophenyl)methylideneamino]-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine

Formula:C22H23N8O2Cl Mutagenic:high Tumorigenic:none Reproductive Effective:none 6-(azepan-1-yl)-2-N-[(Z)-(4-chlorophenyl)methylideneamino]-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine is not a drug-like molecule.

MolName	6-(azepan-1-yl)-2-N-[(Z)-(4-chlorophenyl)methylideneamino]-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
MolecularFormula	C22H23N8O2Cl
Smiles	[O-][N+](c(cc1)ccc1Nc1nc(N/N=C\c(cc2)ccc2Cl)nc(N2CCCCCC2)n1)=O
InChI	InChI=1S/C22H23ClN8O2/c23-17-7-5-16(6-8-17)15-24-29-21-26-20(25-18-9-11-19(12-10-18)31(32)33)27-22(28-21)30-13-3-1-2-4-14-30/h5-12,15H,1-4,13-14H2,(H2,25,26,27,28,29)
InChIK	HAFPYKBDCRJSSB-UHFFFAOYSA-N
TotalMolweight	466.932
Molweight	466.932
MonoisotopicMass	466.163249
CLogP	6.1411
CLogS	-7.371
H Acceptors	10
H Donors	2
TotalSurfaceArea	355.19
Relative PSA	0.28523
PolarSurfaceArea	124.15
Druglikeness	-4.9087
Mutagenic	high
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Nasty Functions	aromatic nitro; imine/hydrazone of aldehyde
Shape Index	0.54545
Fragments	1
Non HAtoms	33
NonCHAtoms	11
Electronegative Atoms	11
Rotatable Bond	7
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	7
Symmetricatoms	7
Aromatic Nitrogens	3
BasicNitrogens	3
AcidicOxygens	1
StereoCon

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1 - 6-(azepan-1-yl)-2-N-[(Z)-(4-chlorophenyl)methylideneamino]-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine | 2 - 6-(azepan-1-yl)-2-N-[(Z)-(4-chlorophenyl)methylideneamino]-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine

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