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

Formula:C20H19N8O3Cl Mutagenic:high Tumorigenic:none Reproductive Effective:none 2-N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine is not a drug-like molecule.

MolName	2-N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine
MolecularFormula	C20H19N8O3Cl
Smiles	[O-][N+](c(cc1)cc(/C=N/Nc2nc(N3CCOCC3)nc(Nc3ccccc3)n2)c1Cl)=O
InChI	InChI=1S/C20H19ClN8O3/c21-17-7-6-16(29(30)31)12-14(17)13-22-27-19-24-18(23-15-4-2-1-3-5-15)25-20(26-19)28-8-10-32-11-9-28/h1-7,12-13H,8-11H2,(H2,23,24,25,26,27)
InChIK	JAVWAZYDSKTIPJ-UHFFFAOYSA-N
TotalMolweight	454.877
Molweight	454.877
MonoisotopicMass	454.126864
CLogP	4.6351
CLogS	-6.212
H Acceptors	11
H Donors	2
TotalSurfaceArea	337.67
Relative PSA	0.32964
PolarSurfaceArea	133.38
Druglikeness	-1.7045
Mutagenic	high
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Nasty Functions	aromatic nitro; imine/hydrazone of aldehyde
Shape Index	0.5
Fragments	1
Non HAtoms	32
NonCHAtoms	12
Electronegative Atoms	12
Rotatable Bond	7
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	6
Symmetricatoms	4
Aromatic Nitrogens	3
BasicNitrogens	3
AcidicOxygens	1
StereoCon

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

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