5,6-diamino-3-(1,3-benzodioxol-5-yl)-8-[(3S)-3-hydroxypiperidin-1-yl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile

Formula:C23H21N7O4 Mutagenic:none Tumorigenic:none Reproductive Effective:none 5,6-diamino-3-(1,3-benzodioxol-5-yl)-8-[(3S)-3-hydroxypiperidin-1-yl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile is not a drug-like molecule.

MolName	5,6-diamino-3-(1,3-benzodioxol-5-yl)-8-[(3S)-3-hydroxypiperidin-1-yl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
MolecularFormula	C23H21N7O4
Smiles	Nc(c1c(N)nc2N(CCC3)C[C@H]3O)nc(N(C(C3)=O)c(cc4)cc5c4OCO5)c3c1c2C#N
InChI	InChI=1S/C23H21N7O4/c24-8-14-18-13-7-17(32)30(11-3-4-15-16(6-11)34-10-33-15)23(13)28-21(26)19(18)20(25)27-22(14)29-5-1-2-12(31)9-29/h3-4,6,12,31H,1-2,5,7,9-10H2,(H2,25,27)(H2,26,28)/t12-/m0/s1
InChIK	IAYAOMCXVFLCCK-LBPRGKRZSA-N
TotalMolweight	459.465
Molweight	459.465
MonoisotopicMass	459.165503
CLogP	2.1152
CLogS	-8.348
H Acceptors	11
H Donors	3
TotalSurfaceArea	323.15
Relative PSA	0.36912
PolarSurfaceArea	163.85
Druglikeness	-0.26229
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	1,3-diamino-aryl
Shape Index	0.44118
Fragments	1
Non HAtoms	34
NonCHAtoms	11
Electronegative Atoms	11
StereoCenters	1
Rotatable Bond	2
Rings Closures	6
Small Rings	6
Aromatic Rings	3
Aromatic Atoms	16
Sp3Atoms	10
Amides	1
Aromatic Nitrogens	2
BasicNitrogens	2
StereoCon	this enantiomer

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1 - 5,6-diamino-3-(1,3-benzodioxol-5-yl)-8-[(3S)-3-hydroxypiperidin-1-yl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile | 2 - 5,6-diamino-3-(1,3-benzodioxol-5-yl)-8-[(3S)-3-hydroxypiperidin-1-yl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile

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