5,6-diamino-8-[bis(2-hydroxyethyl)amino]-2-oxo-3-[[(2R)-oxolan-2-yl]methyl]-1H-pyrrolo[2,3-c][2,7]naphthyridin-7-ium-9-carbonitrile

Formula:C20H26N7O4 Mutagenic:high Tumorigenic:high Reproductive Effective:none 5,6-diamino-8-[bis(2-hydroxyethyl)amino]-2-oxo-3-[[(2R)-oxolan-2-yl]methyl]-1H-pyrrolo[2,3-c][2,7]naphthyridin-7-ium-9-carbonitrile is not a drug-like molecule.

MolName	5,6-diamino-8-[bis(2-hydroxyethyl)amino]-2-oxo-3-[[(2R)-oxolan-2-yl]methyl]-1H-pyrrolo[2,3-c][2,7]naphthyridin-7-ium-9-carbonitrile
MolecularFormula	C20H26N7O4
Smiles	Nc(c1c(N)[nH+]c2N(CCO)CCO)nc(N(C[C@@H]3OCCC3)C(C3)=O)c3c1c2C#N
InChI	InChI=1S/C20H25N7O4/c21-9-13-15-12-8-14(30)27(10-11-2-1-7-31-11)20(12)25-18(23)16(15)17(22)24-19(13)26(3-5-28)4-6-29/h11,28-29H,1-8,10H2,(H2,22,24)(H2,23,25)/p+1/t11-/m1/s1
InChIK	VJGHTHNBTCVFIE-LLVKDONJSA-O
TotalMolweight	428.471
Molweight	428.471
MonoisotopicMass	428.204628
CLogP	-2.616
CLogS	-5.331
H Acceptors	11
H Donors	5
TotalSurfaceArea	303.55
Relative PSA	0.36702
PolarSurfaceArea	176.1
Druglikeness	-2.159
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	low
Nasty Functions	1,3-diamino-aryl
Shape Index	0.45161
Fragments	1
Non HAtoms	31
NonCHAtoms	11
Electronegative Atoms	11
StereoCenters	1
Rotatable Bond	7
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	10
Sp3Atoms	13
Symmetricatoms	3
Amides	1
Aromatic Nitrogens	2
BasicNitrogens	2
StereoCon	this enantiomer

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1 - 5,6-diamino-8-[bis(2-hydroxyethyl)amino]-2-oxo-3-[[(2R)-oxolan-2-yl]methyl]-1H-pyrrolo[2,3-c][2,7]naphthyridin-7-ium-9-carbonitrile | 2 - 5,6-diamino-8-[bis(2-hydroxyethyl)amino]-2-oxo-3-[[(2R)-oxolan-2-yl]methyl]-1H-pyrrolo[2,3-c][2,7]naphthyridin-7-ium-9-carbonitrile

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