2-[3-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid

Formula:C22H15N3O7 Mutagenic:none Tumorigenic:none Reproductive Effective:high 2-[3-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid is a drug-like molecule.

MolName	2-[3-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid
MolecularFormula	C22H15N3O7
Smiles	OC(Cn1c(cccc2)c2c(/C=C(\C(NC(N2c(cc3)cc4c3OCO4)=O)=O)/C2=O)c1)=O
InChI	InChI=1S/C22H15N3O7/c26-19(27)10-24-9-12(14-3-1-2-4-16(14)24)7-15-20(28)23-22(30)25(21(15)29)13-5-6-17-18(8-13)32-11-31-17/h1-9H,10-11H2,(H,26,27)(H,23,28,30)
InChIK	KSNIQYHXSOJHPS-UHFFFAOYSA-N
TotalMolweight	433.375
Molweight	433.375
MonoisotopicMass	433.091002
CLogP	1.4187
CLogS	-4.266
H Acceptors	10
H Donors	2
TotalSurfaceArea	301.16
Relative PSA	0.35576
PolarSurfaceArea	127.17
Druglikeness	-0.17674
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.46875
Fragments	1
Non HAtoms	32
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	4
Rings Closures	5
Small Rings	5
Aromatic Rings	3
Aromatic Atoms	15
Sp3Atoms	5
Amides	2
Aromatic Nitrogens	1
AcidicOxygens	1
StereoCon

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1 - 2-[3-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid | 2 - 2-[3-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid

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