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

Formula:C21H19N9O7 Mutagenic:high Tumorigenic:none Reproductive Effective:none 6-morpholin-4-yl-2-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine is not a drug-like molecule.

MolName	6-morpholin-4-yl-2-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine
MolecularFormula	C21H19N9O7
Smiles	[O-][N+](c1cccc(Nc2nc(N/N=C\c(cc3OCOc3c3)c3[N+]([O-])=O)nc(N3CCOCC3)n2)c1)=O
InChI	InChI=1S/C21H19N9O7/c31-29(32)15-3-1-2-14(9-15)23-19-24-20(26-21(25-19)28-4-6-35-7-5-28)27-22-11-13-8-17-18(37-12-36-17)10-16(13)30(33)34/h1-3,8-11H,4-7,12H2,(H2,23,24,25,26,27)
InChIK	USRZONILZVEIMY-UHFFFAOYSA-N
TotalMolweight	509.438
Molweight	509.438
MonoisotopicMass	509.140746
CLogP	3.2189
CLogS	-6.647
H Acceptors	16
H Donors	2
TotalSurfaceArea	366.18
Relative PSA	0.44167
PolarSurfaceArea	197.66
Druglikeness	-1.7936
Mutagenic	high
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Nasty Functions	aromatic nitro; imine/hydrazone of aldehyde
Shape Index	0.45946
Fragments	1
Non HAtoms	37
NonCHAtoms	16
Electronegative Atoms	16
Rotatable Bond	8
Rings Closures	5
Small Rings	5
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	10
Symmetricatoms	2
Aromatic Nitrogens	3
BasicNitrogens	3
AcidicOxygens	2
StereoCon

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

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