ZINC 12

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)	3.73	13.43	-41.54	1	5	1	43	325.436	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	11.39	-9.7	0	5	0	41	324.428	2	↓ MOL2 SDF SMILES Flexibase

36125619

Analogs

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Popular Name: 3-cyclohexyl-7,8-dimethyl-1-phenyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one 3-cyclohexyl-7,8-dimethyl-1-phen…

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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)	4.24	13.83	-41.81	1	5	1	43	339.463	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.24	11.72	-9.96	0	5	0	41	338.455	2	↓ MOL2 SDF SMILES Flexibase

36125621

Analogs

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Popular Name: 3-[(4-methoxyphenyl)methyl]-7,8-dimethyl-1-phenyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one 3-[(4-methoxyphenyl)methyl]-7,8-…

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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)	3.79	13.78	-52.38	1	6	1	52	377.468	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.79	11.72	-13.61	0	6	0	51	376.46	4	↓ MOL2 SDF SMILES Flexibase

36125623

Analogs

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Popular Name: 3-(1,3-benzodioxol-5-ylmethyl)-7,8-dimethyl-1-phenyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one 3-(1,3-benzodioxol-5-ylmethyl)-7…

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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)	3.62	13.14	-58.61	1	7	1	61	391.451	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	11.08	-17.27	0	7	0	60	390.443	3	↓ MOL2 SDF SMILES Flexibase

36125624

Analogs

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Popular Name: 7,8-dimethyl-1-phenyl-3-(2-pyridylmethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one 7,8-dimethyl-1-phenyl-3-(2-pyrid…

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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)	2.56	12.68	-46.28	1	6	1	55	348.43	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	11.23	-38.75	1	6	1	56	348.43	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	10.61	-13.43	0	6	0	54	347.422	3	↓ MOL2 SDF SMILES Flexibase

36125626

Analogs

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Popular Name: 7,8-dimethyl-1-phenyl-3-(3-pyridylmethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one 7,8-dimethyl-1-phenyl-3-(3-pyrid…

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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)	2.49	10.58	-15.32	0	6	0	54	347.422	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.49	12.63	-54.48	1	6	1	55	348.43	3	↓ MOL2 SDF SMILES Flexibase

36125628

Analogs

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Popular Name: 7,8-dimethyl-1-phenyl-3-[[(2S)-tetrahydrofuran-2-yl]methyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin 7,8-dimethyl-1-phenyl-3-[[(2S)-t…

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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)	2.70	10.13	-13.46	0	6	0	51	340.427	3	↓ MOL2 SDF SMILES Flexibase

36125629

Analogs

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Popular Name: 7,8-dimethyl-1-phenyl-3-[[(2R)-tetrahydrofuran-2-yl]methyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin 7,8-dimethyl-1-phenyl-3-[[(2R)-t…

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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)	2.70	9.85	-12.95	0	6	0	51	340.427	3	↓ MOL2 SDF SMILES Flexibase

36125631

Analogs

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Popular Name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-7,8-dimethyl-1-phenyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-on 3-[2-(3,4-dimethoxyphenyl)ethyl]…

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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)	3.78	14.58	-56.25	1	7	1	61	421.521	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.78	12.5	-14.58	0	7	0	60	420.513	6	↓ MOL2 SDF SMILES Flexibase

36125633

Analogs

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Popular Name: 7,8-dimethyl-3-(2-morpholinoethyl)-1-phenyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one 7,8-dimethyl-3-(2-morpholinoethy…

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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	10.07	-49.83	1	7	1	55	370.477	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.21	7.98	-11.84	0	7	0	54	369.469	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	10.26	-47.12	1	7	1	55	370.477	4	↓ MOL2 SDF SMILES Flexibase

36125635

Analogs

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Popular Name: 7-benzyl-3-(2-hydroxyethyl)-8-methyl-1-phenyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one 7-benzyl-3-(2-hydroxyethyl)-8-me…

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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)	3.21	12.22	-45.07	2	6	1	63	377.468	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	10.05	-13.94	1	6	0	62	376.46	5	↓ MOL2 SDF SMILES Flexibase

36125637

Analogs

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Popular Name: 7-benzyl-3-(2-methoxyethyl)-8-methyl-1-phenyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one 7-benzyl-3-(2-methoxyethyl)-8-me…

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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)	3.83	12.46	-13.5	0	6	0	51	390.487	6	↓ MOL2 SDF SMILES Flexibase

36125639

Analogs

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Popular Name: 7-benzyl-8-methyl-1-phenyl-3-(2-pyridylmethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one 7-benzyl-8-methyl-1-phenyl-3-(2-…

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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)	4.07	16.24	-46.51	1	6	1	55	424.528	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.07	14.75	-38.99	1	6	1	56	424.528	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.07	14.11	-14.24	0	6	0	54	423.52	5	↓ MOL2 SDF SMILES Flexibase

36125641

Analogs

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Popular Name: 7-benzyl-8-methyl-1-phenyl-3-(3-pyridylmethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one 7-benzyl-8-methyl-1-phenyl-3-(3-…

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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)	4.00	14.1	-16.29	0	6	0	54	423.52	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.00	16.19	-54.71	1	6	1	55	424.528	5	↓ MOL2 SDF SMILES Flexibase

36125643

Analogs

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Popular Name: 7-benzyl-8-methyl-1-phenyl-3-[[(2S)-tetrahydrofuran-2-yl]methyl]-2,4-dihydropyrimido[1,2-a][1,3,5]tr 7-benzyl-8-methyl-1-phenyl-3-[[(…

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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)	4.22	13.66	-14.41	0	6	0	51	416.525	5	↓ MOL2 SDF SMILES Flexibase

36125645

Analogs

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Popular Name: 7-benzyl-8-methyl-1-phenyl-3-[[(2R)-tetrahydrofuran-2-yl]methyl]-2,4-dihydropyrimido[1,2-a][1,3,5]tr 7-benzyl-8-methyl-1-phenyl-3-[[(…

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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)	4.22	13.36	-13.95	0	6	0	51	416.525	5	↓ MOL2 SDF SMILES Flexibase

36125647

Analogs

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Popular Name: 1-(4-fluorophenyl)-3-(3-hydroxypropyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one 1-(4-fluorophenyl)-3-(3-hydroxyp…

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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)	2.13	9.09	-52.7	2	6	1	63	333.387	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	7.01	-13.73	1	6	0	62	332.379	4	↓ MOL2 SDF SMILES Flexibase

36125649

Analogs

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Popular Name: 1-(4-fluorophenyl)-3-(3-methoxypropyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one 1-(4-fluorophenyl)-3-(3-methoxyp…

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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)	2.75	11.49	-52.56	1	6	1	52	347.414	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.75	9.42	-12.68	0	6	0	51	346.406	5	↓ MOL2 SDF SMILES Flexibase

36125651

Analogs

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Popular Name: 1-(4-fluorophenyl)-7,8-dimethyl-3-(2-pyridylmethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one 1-(4-fluorophenyl)-7,8-dimethyl-…

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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)	2.72	10.68	-13.21	0	6	0	54	365.412	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.72	12.74	-50.14	1	6	1	55	366.42	3	↓ MOL2 SDF SMILES Flexibase

36125653

Analogs

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Popular Name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluorophenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]tr 3-[2-(3,4-dimethoxyphenyl)ethyl]…

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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)	3.94	14.64	-60.53	1	7	1	61	439.511	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.94	12.57	-14.65	0	7	0	60	438.503	6	↓ MOL2 SDF SMILES Flexibase

36125655

Analogs

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Popular Name: 1-(4-fluorophenyl)-7,8-dimethyl-3-(2-morpholinoethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one 1-(4-fluorophenyl)-7,8-dimethyl-…

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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)	2.37	10.13	-53.87	1	7	1	55	388.467	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	8.05	-11.78	0	7	0	54	387.459	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.37	10.33	-48.93	1	7	1	55	388.467	4	↓ MOL2 SDF SMILES Flexibase

36125657

Analogs

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Popular Name: 7-benzyl-1-(4-fluorophenyl)-3-(2-methoxyethyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-o 7-benzyl-1-(4-fluorophenyl)-3-(2…

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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)	3.99	12.52	-13.15	0	6	0	51	408.477	6	↓ MOL2 SDF SMILES Flexibase

36125659

Analogs

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Popular Name: 7-benzyl-1-(4-fluorophenyl)-8-methyl-3-(2-pyridylmethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6- 7-benzyl-1-(4-fluorophenyl)-8-me…

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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)	4.23	14.17	-14.16	0	6	0	54	441.51	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.23	16.31	-50.48	1	6	1	55	442.518	5	↓ MOL2 SDF SMILES Flexibase

36125660

Analogs

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Popular Name: 7-benzyl-1-(4-fluorophenyl)-8-methyl-3-(3-pyridylmethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6- 7-benzyl-1-(4-fluorophenyl)-8-me…

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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)	4.17	14.16	-16.42	0	6	0	54	441.51	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.17	16.26	-58.99	1	6	1	55	442.518	5	↓ MOL2 SDF SMILES Flexibase

36125662

Analogs

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Popular Name: 3-isopropyl-1-(4-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one 3-isopropyl-1-(4-methoxyphenyl)-…

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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)	3.06	11.25	-43.11	1	6	1	52	329.424	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.06	9.15	-10.74	0	6	0	51	328.416	3	↓ MOL2 SDF SMILES Flexibase

36125664

Analogs

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Popular Name: 3-(2-methoxyethyl)-1-(4-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one 3-(2-methoxyethyl)-1-(4-methoxyp…

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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)	2.37	8.2	-13.01	0	7	0	60	344.415	5	↓ MOL2 SDF SMILES Flexibase

36125666

Analogs

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Popular Name: 3-cyclopentyl-1-(4-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one 3-cyclopentyl-1-(4-methoxyphenyl…

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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)	3.79	12.71	-44.13	1	6	1	52	355.462	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	10.67	-10.22	0	6	0	51	354.454	3	↓ MOL2 SDF SMILES Flexibase

36125668

Analogs

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Popular Name: 3-cyclohexyl-1-(4-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one 3-cyclohexyl-1-(4-methoxyphenyl)…

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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)	4.29	13.11	-44.34	1	6	1	52	369.489	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.29	11	-10.43	0	6	0	51	368.481	3	↓ MOL2 SDF SMILES Flexibase

36125670

Analogs

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Popular Name: 3-[3-(dimethylamino)propyl]-1-(4-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazi 3-[3-(dimethylamino)propyl]-1-(4…

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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)	2.69	10.87	-43.88	1	7	1	55	372.493	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	12.97	-116.39	2	7	2	56	373.501	6	↓ MOL2 SDF SMILES Flexibase

36125672

Analogs

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Popular Name: 1-(4-methoxyphenyl)-7,8-dimethyl-3-(2-pyridylmethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one 1-(4-methoxyphenyl)-7,8-dimethyl…

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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)	2.61	11.96	-48.91	1	7	1	65	378.456	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	10.51	-40.07	1	7	1	65	378.456	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	9.89	-13.9	0	7	0	63	377.448	4	↓ MOL2 SDF SMILES Flexibase

36125674

Analogs

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Popular Name: 1-(4-methoxyphenyl)-7,8-dimethyl-3-(3-pyridylmethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one 1-(4-methoxyphenyl)-7,8-dimethyl…

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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)	2.55	9.86	-15.91	0	7	0	63	377.448	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	11.92	-57.15	1	7	1	65	378.456	4	↓ MOL2 SDF SMILES Flexibase

36125676

Analogs

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Popular Name: 1-(4-methoxyphenyl)-7,8-dimethyl-3-[[(2S)-tetrahydrofuran-2-yl]methyl]-2,4-dihydropyrimido[1,2-a][1, 1-(4-methoxyphenyl)-7,8-dimethyl…

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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)	2.76	9.41	-13.87	0	7	0	60	370.453	4	↓ MOL2 SDF SMILES Flexibase

36125678

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-methoxyphenyl)-7,8-dimethyl-3-[[(2R)-tetrahydrofuran-2-yl]methyl]-2,4-dihydropyrimido[1,2-a][1, 1-(4-methoxyphenyl)-7,8-dimethyl…

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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)	2.76	9.13	-13.41	0	7	0	60	370.453	4	↓ MOL2 SDF SMILES Flexibase

36125680

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]t 3-[2-(3,4-dimethoxyphenyl)ethyl]…

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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)	3.84	13.87	-58.94	1	8	1	70	451.547	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	11.79	-15.16	0	8	0	69	450.539	7	↓ MOL2 SDF SMILES Flexibase

36125682

Analogs

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Popular Name: 3-benzyl-1-(2-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one 3-benzyl-1-(2-methoxyphenyl)-7,8…

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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)	3.74	13.98	-47.49	1	6	1	52	377.468	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.74	11.92	-13.22	0	6	0	51	376.46	4	↓ MOL2 SDF SMILES Flexibase

36128087

Analogs

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Popular Name: 7-ethyl-8-methyl-1-phenyl-3-propyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one 7-ethyl-8-methyl-1-phenyl-3-prop…

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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)	3.67	10.97	-10.31	0	5	0	41	312.417	4	↓ MOL2 SDF SMILES Flexibase

36128088

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-ethyl-3-(3-methoxypropyl)-8-methyl-1-phenyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one 7-ethyl-3-(3-methoxypropyl)-8-me…

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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	12.15	-48.42	1	6	1	52	343.451	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	10.03	-12.81	0	6	0	51	342.443	6	↓ MOL2 SDF SMILES Flexibase

36128090

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-ethyl-8-methyl-3-(2-morpholinoethyl)-1-phenyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one 7-ethyl-8-methyl-3-(2-morpholino…

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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)	2.67	10.79	-49.58	1	7	1	55	384.504	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.67	10.94	-46.65	1	7	1	55	384.504	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.67	8.66	-11.89	0	7	0	54	383.496	5	↓ MOL2 SDF SMILES Flexibase

36128092

Analogs

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Popular Name: 3-[(4-chlorophenyl)methyl]-7-ethyl-8-methyl-1-phenyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one 3-[(4-chlorophenyl)methyl]-7-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)	4.87	15.72	-54.38	1	5	1	43	395.914	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.87	13.62	-12.75	0	5	0	41	394.906	4	↓ MOL2 SDF SMILES Flexibase

36128094

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-ethyl-3-[(4-methoxyphenyl)methyl]-8-methyl-1-phenyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one 7-ethyl-3-[(4-methoxyphenyl)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)	4.25	14.5	-52.16	1	6	1	52	391.495	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.25	12.4	-13.61	0	6	0	51	390.487	5	↓ MOL2 SDF SMILES Flexibase

36128096

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-dimethylaminoethyl)-7-ethyl-8-methyl-1-phenyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one 3-(2-dimethylaminoethyl)-7-ethyl…

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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)	2.83	11.5	-44.51	1	6	1	46	342.467	5	↓ MOL2 SDF SMILES Flexibase

36128098

Analogs

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Popular Name: 7-ethyl-3-(2-hydroxyethyl)-8-methyl-1-phenyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one 7-ethyl-3-(2-hydroxyethyl)-8-met…

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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)	2.16	9.34	-44.45	2	6	1	63	315.397	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.16	7.2	-13.07	1	6	0	62	314.389	4	↓ MOL2 SDF SMILES Flexibase

36128100

Analogs

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Popular Name: 7-ethyl-8-methyl-1-phenyl-3-(2-sulfanylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one 7-ethyl-8-methyl-1-phenyl-3-(2-s…

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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)	3.12	10.39	-10.15	0	5	0	41	330.457	4	↓ MOL2 SDF SMILES Flexibase

36128102

Analogs

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Popular Name: 6-oxo-8-phenyl-3-propyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazine-1-carbonitrile 6-oxo-8-phenyl-3-propyl-2,4-dihy…

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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)	2.36	12.04	-10.16	0	6	0	65	295.346	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.36	14.34	-51.8	1	6	1	66	296.354	3	↓ MOL2 SDF SMILES Flexibase

36128104

Analogs

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Popular Name: 6-oxo-3-phenethyl-8-phenyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazine-1-carbonitrile 6-oxo-3-phenethyl-8-phenyl-2,4-d…

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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)	3.28	15.06	-11.62	0	6	0	65	357.417	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.28	17.36	-58.45	1	6	1	66	358.425	4	↓ MOL2 SDF SMILES Flexibase

36128106

Analogs

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Popular Name: 3-benzyl-6-oxo-8-phenyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazine-1-carbonitrile 3-benzyl-6-oxo-8-phenyl-2,4-dihy…

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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)	2.88	14.18	-11.48	0	6	0	65	343.39	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.88	16.47	-55.64	1	6	1	66	344.398	3	↓ MOL2 SDF SMILES Flexibase

22362722

Analogs

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Popular Name: 3-benzyl-1-(2-furylmethyl)-7-methoxy-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole 3-benzyl-1-(2-furylmethyl)-7-met…

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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)	3.87	10.75	-28.35	1	6	1	48	375.452	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.03	7.06	-20.27	1	7	0	86	435.455	7	↓ MOL2 SDF SMILES Flexibase

22363015

Analogs

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Popular Name: (3-phenethyl-2,4-dihydro-[1,3,5]triazino[3,2-a]benzimidazol-1-yl)-phenyl-methanone (3-phenethyl-2,4-dihydro-[1,3,5]…

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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)	4.62	13.84	-20.92	0	5	0	41	382.467	4	↓ MOL2 SDF SMILES Flexibase

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