1-[[(E)-2-cyano-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-(4-nitrophenyl)urea

Formula:C17H12N6O6 Mutagenic:none Tumorigenic:none Reproductive Effective:none 1-[[(E)-2-cyano-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-(4-nitrophenyl)urea is not a drug-like molecule.

MolName	1-[[(E)-2-cyano-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-(4-nitrophenyl)urea
MolecularFormula	C17H12N6O6
Smiles	N#C/C(/C(NNC(Nc(cc1)ccc1[N+]([O-])=O)=O)=O)=C\c1cccc([N+]([O-])=O)c1
InChI	InChI=1S/C17H12N6O6/c18-10-12(8-11-2-1-3-15(9-11)23(28)29)16(24)20-21-17(25)19-13-4-6-14(7-5-13)22(26)27/h1-9H,(H,20,24)(H2,19,21,25)
InChIK	ROJXSTZPPSMUIX-UHFFFAOYSA-N
TotalMolweight	396.318
Molweight	396.318
MonoisotopicMass	396.081834
CLogP	-0.0505
CLogS	-5.388
H Acceptors	12
H Donors	3
TotalSurfaceArea	296.66
Relative PSA	0.45459
PolarSurfaceArea	185.66
Druglikeness	-5.9339
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB; aromatic nitro
Shape Index	0.62069
Fragments	1
Non HAtoms	29
NonCHAtoms	12
Electronegative Atoms	12
Rotatable Bond	6
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	2
Symmetricatoms	2
Amides	1
AcidicOxygens	2
StereoCon

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