(E)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide

Formula:C21H16N4O5 Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide is a drug-like molecule.

MolName	(E)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
MolecularFormula	C21H16N4O5
Smiles	N#C/C(/C(NCCc1c[nH]c2c1cccc2)=O)=C\c(cc1OCOc1c1)c1[N+]([O-])=O
InChI	InChI=1S/C21H16N4O5/c22-10-15(7-14-8-19-20(30-12-29-19)9-18(14)25(27)28)21(26)23-6-5-13-11-24-17-4-2-1-3-16(13)17/h1-4,7-9,11,24H,5-6,12H2,(H,23,26)
InChIK	MCZZVYJNMBIIOL-UHFFFAOYSA-N
TotalMolweight	404.381
Molweight	404.381
MonoisotopicMass	404.112071
CLogP	2.357
CLogS	-5.394
H Acceptors	9
H Donors	2
TotalSurfaceArea	304.27
Relative PSA	0.33677
PolarSurfaceArea	132.96
Druglikeness	-6.0367
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB; aromatic nitro
Shape Index	0.53333
Fragments	1
Non HAtoms	30
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	6
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	15
Sp3Atoms	6
Amides	1
Aromatic Nitrogens	1
AcidicOxygens	1
StereoCon

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