ZINC 12

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ZINC Item

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20125534

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(2-furylmethylamino)-4H-1,4-benzoxazin-3-one 6-(2-furylmethylamino)-4H-1,4-be…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.48	2.42	-9.31	2	5	0	63	244.25	3	↓ MOL2 SDF SMILES Flexibase

20125536

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(5-methyl-2-furyl)methylamino]-4H-1,4-benzoxazin-3-one 6-[(5-methyl-2-furyl)methylamino…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.70	3.23	-9.39	2	5	0	63	258.277	3	↓ MOL2 SDF SMILES Flexibase

20125543

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(5-bromo-2-furyl)methylamino]-4H-1,4-benzoxazin-3-one 6-[(5-bromo-2-furyl)methylamino]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.41	3.15	-9.39	2	5	0	63	323.146	3	↓ MOL2 SDF SMILES Flexibase

20125581

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1R)-1-(2-furyl)ethyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1R)-1-(2-furyl)ethyl]amino]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.04	3.14	-9	2	5	0	63	258.277	3	↓ MOL2 SDF SMILES Flexibase

20125582

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1S)-1-(2-furyl)ethyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1S)-1-(2-furyl)ethyl]amino]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.04	3.12	-8.96	2	5	0	63	258.277	3	↓ MOL2 SDF SMILES Flexibase

20125585

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1R)-1-(5-methyl-2-furyl)ethyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1R)-1-(5-methyl-2-furyl)eth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.26	3.93	-9.03	2	5	0	63	272.304	3	↓ MOL2 SDF SMILES Flexibase

20125586

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1S)-1-(5-methyl-2-furyl)ethyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1S)-1-(5-methyl-2-furyl)eth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.26	3.95	-9.01	2	5	0	63	272.304	3	↓ MOL2 SDF SMILES Flexibase

36969349

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-6-(2-furylmethylamino)-2-methyl-4H-1,4-benzoxazin-3-one (2R)-6-(2-furylmethylamino)-2-me…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.84	3.22	-8.02	2	5	0	63	258.277	3	↓ MOL2 SDF SMILES Flexibase

36969351

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-6-(2-furylmethylamino)-2-methyl-4H-1,4-benzoxazin-3-one (2S)-6-(2-furylmethylamino)-2-me…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.84	3.12	-8.17	2	5	0	63	258.277	3	↓ MOL2 SDF SMILES Flexibase

36969356

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-methyl-6-[(5-methyl-2-furyl)methylamino]-4H-1,4-benzoxazin-3-one (2S)-2-methyl-6-[(5-methyl-2-fur…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.06	3.93	-8.33	2	5	0	63	272.304	3	↓ MOL2 SDF SMILES Flexibase

36969358

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-methyl-6-[(5-methyl-2-furyl)methylamino]-4H-1,4-benzoxazin-3-one (2R)-2-methyl-6-[(5-methyl-2-fur…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.06	4.04	-8.1	2	5	0	63	272.304	3	↓ MOL2 SDF SMILES Flexibase

36969371

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-6-[(5-bromo-2-furyl)methylamino]-2-methyl-4H-1,4-benzoxazin-3-one (2R)-6-[(5-bromo-2-furyl)methyla…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.77	3.95	-8.18	2	5	0	63	337.173	3	↓ MOL2 SDF SMILES Flexibase

36969373

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-6-[(5-bromo-2-furyl)methylamino]-2-methyl-4H-1,4-benzoxazin-3-one (2S)-6-[(5-bromo-2-furyl)methyla…

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Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.77	3.85	-8.34	2	5	0	63	337.173	3	↓ MOL2 SDF SMILES Flexibase

36969519

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-6-[[(1S)-1-(2-furyl)ethyl]amino]-2-methyl-4H-1,4-benzoxazin-3-one (2R)-6-[[(1S)-1-(2-furyl)ethyl]a…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.40	3.93	-7.86	2	5	0	63	272.304	3	↓ MOL2 SDF SMILES Flexibase

36969521

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-6-[[(1S)-1-(2-furyl)ethyl]amino]-2-methyl-4H-1,4-benzoxazin-3-one (2S)-6-[[(1S)-1-(2-furyl)ethyl]a…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.40	3.83	-8.04	2	5	0	63	272.304	3	↓ MOL2 SDF SMILES Flexibase

36969523

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-6-[[(1R)-1-(2-furyl)ethyl]amino]-2-methyl-4H-1,4-benzoxazin-3-one (2R)-6-[[(1R)-1-(2-furyl)ethyl]a…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.40	3.93	-7.84	2	5	0	63	272.304	3	↓ MOL2 SDF SMILES Flexibase

36969525

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-6-[[(1R)-1-(2-furyl)ethyl]amino]-2-methyl-4H-1,4-benzoxazin-3-one (2S)-6-[[(1R)-1-(2-furyl)ethyl]a…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.40	3.83	-8.02	2	5	0	63	272.304	3	↓ MOL2 SDF SMILES Flexibase

36969531

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-methyl-6-[[(1R)-1-(5-methyl-2-furyl)ethyl]amino]-4H-1,4-benzoxazin-3-one (2S)-2-methyl-6-[[(1R)-1-(5-meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.62	4.65	-8.15	2	5	0	63	286.331	3	↓ MOL2 SDF SMILES Flexibase

36969533

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-methyl-6-[[(1S)-1-(5-methyl-2-furyl)ethyl]amino]-4H-1,4-benzoxazin-3-one (2S)-2-methyl-6-[[(1S)-1-(5-meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.62	4.64	-8.12	2	5	0	63	286.331	3	↓ MOL2 SDF SMILES Flexibase

36969535

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-methyl-6-[[(1R)-1-(5-methyl-2-furyl)ethyl]amino]-4H-1,4-benzoxazin-3-one (2R)-2-methyl-6-[[(1R)-1-(5-meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.62	4.75	-7.95	2	5	0	63	286.331	3	↓ MOL2 SDF SMILES Flexibase

36969537

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-methyl-6-[[(1S)-1-(5-methyl-2-furyl)ethyl]amino]-4H-1,4-benzoxazin-3-one (2R)-2-methyl-6-[[(1S)-1-(5-meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.62	4.75	-7.96	2	5	0	63	286.331	3	↓ MOL2 SDF SMILES Flexibase

37220205

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(5-nitro-2-furyl)methylamino]-4H-1,4-benzoxazin-3-one 6-[(5-nitro-2-furyl)methylamino]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.56	3.17	-14.29	2	8	0	109	289.247	4	↓ MOL2 SDF SMILES Flexibase

37220211

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(5-iodo-2-furyl)methylamino]-4H-1,4-benzoxazin-3-one 6-[(5-iodo-2-furyl)methylamino]-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.68	3.66	-8.37	2	5	0	63	370.146	3	↓ MOL2 SDF SMILES Flexibase

37220269

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[5-(methylsulfanylmethyl)-2-furyl]methylamino]-4H-1,4-benzoxazin-3-one 6-[[5-(methylsulfanylmethyl)-2-f…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.21	4.5	-9.85	2	5	0	63	304.371	5	↓ MOL2 SDF SMILES Flexibase

37281435

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-6-[(5-iodo-2-furyl)methylamino]-2-methyl-4H-1,4-benzoxazin-3-one (2R)-6-[(5-iodo-2-furyl)methylam…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.05	4.43	-7.86	2	5	0	63	384.173	3	↓ MOL2 SDF SMILES Flexibase

37281436

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-6-[(5-iodo-2-furyl)methylamino]-2-methyl-4H-1,4-benzoxazin-3-one (2S)-6-[(5-iodo-2-furyl)methylam…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.05	4.33	-8.05	2	5	0	63	384.173	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 24396
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 24396 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=24396&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "24396"        

    });
</script>

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