5,6-diamino-3-(3-fluorophenyl)-8-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridin-7-ium-9-carbonitrile

Formula:C23H23N7O2F Mutagenic:none Tumorigenic:none Reproductive Effective:none 5,6-diamino-3-(3-fluorophenyl)-8-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridin-7-ium-9-carbonitrile is a drug-like molecule.

MolName	5,6-diamino-3-(3-fluorophenyl)-8-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridin-7-ium-9-carbonitrile
MolecularFormula	C23H23N7O2F
Smiles	Nc(c1c(N)[nH+]c2N3C[C@@H](CO)CCC3)nc(N(C(C3)=O)c4cccc(F)c4)c3c1c2C#N
InChI	InChI=1S/C23H22FN7O2/c24-13-4-1-5-14(7-13)31-17(33)8-15-18-16(9-25)22(30-6-2-3-12(10-30)11-32)28-20(26)19(18)21(27)29-23(15)31/h1,4-5,7,12,32H,2-3,6,8,10-11H2,(H2,26,28)(H2,27,29)/p+1/t12-/m0/s1
InChIK	PAZCVJVIESBYEC-LBPRGKRZSA-O
TotalMolweight	448.481
Molweight	448.481
MonoisotopicMass	448.189726
CLogP	0.3215
CLogS	-8.003
H Acceptors	9
H Donors	4
TotalSurfaceArea	312.03
Relative PSA	0.28302
PolarSurfaceArea	146.64
Druglikeness	-5.8009
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	1,3-diamino-aryl
Shape Index	0.45455
Fragments	1
Non HAtoms	33
NonCHAtoms	10
Electronegative Atoms	10
StereoCenters	1
Rotatable Bond	3
Rings Closures	5
Small Rings	5
Aromatic Rings	3
Aromatic Atoms	16
Sp3Atoms	8
Amides	1
Aromatic Nitrogens	2
BasicNitrogens	2
StereoCon	this enantiomer

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1 - 5,6-diamino-3-(3-fluorophenyl)-8-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridin-7-ium-9-carbonitrile | 2 - 5,6-diamino-3-(3-fluorophenyl)-8-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridin-7-ium-9-carbonitrile

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