(3E)-3-[[4-(4-nitrophenyl)piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

Formula:C22H21N5O3 Mutagenic:none Tumorigenic:none Reproductive Effective:none (3E)-3-[[4-(4-nitrophenyl)piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is a drug-like molecule.

MolName	(3E)-3-[[4-(4-nitrophenyl)piperazin-1-yl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
MolecularFormula	C22H21N5O3
Smiles	[O-][N+](c(cc1)ccc1N(CC1)CCN1/C=C(\CCN12)/C2=Nc(cccc2)c2C1=O)=O
InChI	InChI=1S/C22H21N5O3/c28-22-19-3-1-2-4-20(19)23-21-16(9-10-26(21)22)15-24-11-13-25(14-12-24)17-5-7-18(8-6-17)27(29)30/h1-8,15H,9-14H2
InChIK	RZQUNOANALSKFV-UHFFFAOYSA-N
TotalMolweight	403.441
Molweight	403.441
MonoisotopicMass	403.16444
CLogP	1.3746
CLogS	-3.404
H Acceptors	8
TotalSurfaceArea	295.08
Relative PSA	0.22238
PolarSurfaceArea	84.97
Druglikeness	0.99267
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.6
Fragments	1
Non HAtoms	30
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	3
Rings Closures	5
Small Rings	5
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	7
Symmetricatoms	4
Amides	1
Amines	1
Aromatic Amines	1
AcidicOxygens	1
StereoCon

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