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

Formula:C23H23N9O6 Mutagenic:high Tumorigenic:none Reproductive Effective:none 6-(azepan-1-yl)-2-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)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)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
MolecularFormula	C23H23N9O6
Smiles	[O-][N+](c(cc1)ccc1Nc1nc(N/N=C\c(cc2OCOc2c2)c2[N+]([O-])=O)nc(N2CCCCCC2)n1)=O
InChI	InChI=1S/C23H23N9O6/c33-31(34)17-7-5-16(6-8-17)25-21-26-22(28-23(27-21)30-9-3-1-2-4-10-30)29-24-13-15-11-19-20(38-14-37-19)12-18(15)32(35)36/h5-8,11-13H,1-4,9-10,14H2,(H2,25,26,27,28,29)
InChIK	ZSRVQCVDWWNBOJ-UHFFFAOYSA-N
TotalMolweight	521.493
Molweight	521.493
MonoisotopicMass	521.177131
CLogP	4.7249
CLogS	-7.806
H Acceptors	15
H Donors	2
TotalSurfaceArea	383.7
Relative PSA	0.39544
PolarSurfaceArea	188.43
Druglikeness	-5.1152
Mutagenic	high
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Nasty Functions	aromatic nitro; imine/hydrazone of aldehyde
Shape Index	0.47368
Fragments	1
Non HAtoms	38
NonCHAtoms	15
Electronegative Atoms	15
Rotatable Bond	8
Rings Closures	5
Small Rings	5
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	11
Symmetricatoms	5
Aromatic Nitrogens	3
BasicNitrogens	3
AcidicOxygens	2
StereoCon

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

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