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

Formula:C21H21N8O3Cl Mutagenic:high Tumorigenic:none Reproductive Effective:high 4-N-benzyl-2-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine is not a drug-like molecule.

MolName	4-N-benzyl-2-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
MolecularFormula	C21H21N8O3Cl
Smiles	[O-][N+](c(cc1)cc(/C=N\Nc2nc(N3CCOCC3)nc(NCc3ccccc3)n2)c1Cl)=O
InChI	InChI=1S/C21H21ClN8O3/c22-18-7-6-17(30(31)32)12-16(18)14-24-28-20-25-19(23-13-15-4-2-1-3-5-15)26-21(27-20)29-8-10-33-11-9-29/h1-7,12,14H,8-11,13H2,(H2,23,25,26,27,28)
InChIK	AAHVLBQBZCUIDI-UHFFFAOYSA-N
TotalMolweight	468.904
Molweight	468.904
MonoisotopicMass	468.142514
CLogP	4.1698
CLogS	-6.017
H Acceptors	11
H Donors	2
TotalSurfaceArea	351.43
Relative PSA	0.31673
PolarSurfaceArea	133.38
Druglikeness	-1.6271
Mutagenic	high
Tumorigenic	none
Reproductive Effective	high
Irritant	high
Nasty Functions	aromatic nitro; imine/hydrazone of aldehyde
Shape Index	0.51515
Fragments	1
Non HAtoms	33
NonCHAtoms	12
Electronegative Atoms	12
Rotatable Bond	8
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	7
Symmetricatoms	4
Aromatic Nitrogens	3
BasicNitrogens	3
AcidicOxygens	1
StereoCon

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

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