UCSF
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Analogs

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Popular Name: (2S,4S)-1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-4-hydroxy-pyrrolidine-2-carboxylic (2S,4S)-1-(3,5-dioxo-2H-1,2,4-tr…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -3.72 -2.47 -48.2 3 9 -1 142 241.183 2 ↓
Mid Mid (pH 6-8) -3.26 -4.23 -108.31 2 9 -2 145 240.175 2 ↓

Analogs

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Popular Name: (2S,4R)-1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-4-hydroxy-pyrrolidine-2-carboxylic (2S,4R)-1-(3,5-dioxo-2H-1,2,4-tr…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -3.72 -2.47 -48.06 3 9 -1 142 241.183 2 ↓
Mid Mid (pH 6-8) -3.26 -4.23 -110.16 2 9 -2 145 240.175 2 ↓

Analogs

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Popular Name: (2R,4R)-1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-4-methoxy-pyrrolidine-2-carboxylic (2R,4R)-1-(3,5-dioxo-2H-1,2,4-tr…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -3.11 -0.1 -47.11 2 9 -1 131 255.21 3 ↓
Mid Mid (pH 6-8) -2.65 -1.77 -108.52 1 9 -2 134 254.202 3 ↓

Analogs

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Popular Name: (2R,4S)-1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-4-methoxy-pyrrolidine-2-carboxylic (2R,4S)-1-(3,5-dioxo-2H-1,2,4-tr…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -3.11 -0.1 -47 2 9 -1 131 255.21 3 ↓
Mid Mid (pH 6-8) -2.65 -1.76 -110.7 1 9 -2 134 254.202 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-4-methoxy-pyrrolidine-2-carboxylic (2S,4R)-1-(3,5-dioxo-2H-1,2,4-tr…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -3.11 -0.23 -43.12 2 9 -1 131 255.21 3 ↓
Mid Mid (pH 6-8) -2.65 -1.9 -104.72 1 9 -2 134 254.202 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-4-methoxy-pyrrolidine-2-carboxylic (2S,4S)-1-(3,5-dioxo-2H-1,2,4-tr…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -3.11 -0.21 -46.35 2 9 -1 131 255.21 3 ↓
Mid Mid (pH 6-8) -2.65 -1.87 -107.97 1 9 -2 134 254.202 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-4-hydroxy-pyrrolidine-2-carboxylic (2R,4R)-1-(2,4-dimethyl-3,5-diox…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -3.59 1.26 -50.08 1 9 -1 120 269.237 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-4-hydroxy-pyrrolidine-2-carboxylic (2R,4S)-1-(2,4-dimethyl-3,5-diox…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -3.59 1.26 -50.12 1 9 -1 120 269.237 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-4-methoxy-pyrrolidine-2-carboxylic (2R,4R)-1-(2,4-dimethyl-3,5-diox…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.97 3.51 -48.51 0 9 -1 110 283.264 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-4-methoxy-pyrrolidine-2-carboxylic (2R,4S)-1-(2,4-dimethyl-3,5-diox…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.97 3.51 -48.63 0 9 -1 110 283.264 3 ↓

Analogs

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Popular Name: (3S)-1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-3-methyl-pyrrolidine-3-carboxylic (3S)-1-(3,5-dioxo-2H-1,2,4-triaz…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.99 1.59 -45.9 3 8 0 123 240.219 2 ↓
Mid Mid (pH 6-8) -0.54 -0.56 -91.87 1 8 -2 125 238.203 2 ↓
Mid Mid (pH 6-8) -0.99 1.1 -43.6 2 8 -1 122 239.211 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-3-methyl-pyrrolidine-3-carboxylic (3R)-1-(3,5-dioxo-2H-1,2,4-triaz…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.99 1.59 -45.42 3 8 0 123 240.219 2 ↓
Mid Mid (pH 6-8) -0.54 -0.56 -89.2 1 8 -2 125 238.203 2 ↓
Mid Mid (pH 6-8) -0.99 1.1 -42.04 2 8 -1 122 239.211 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-3-methyl-pyrrolidine-3-carboxylic (3S)-1-(2,4-dimethyl-3,5-dioxo-1…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.86 5.4 -40.57 1 8 0 101 268.273 2 ↓
Mid Mid (pH 6-8) -0.86 4.82 -44.62 0 8 -1 100 267.265 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-3-methyl-pyrrolidine-3-carboxylic (3R)-1-(2,4-dimethyl-3,5-dioxo-1…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.86 5.33 -42.79 1 8 0 101 268.273 2 ↓
Mid Mid (pH 6-8) -0.86 4.83 -42.89 0 8 -1 100 267.265 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-(3,5-dioxo-2H-1,2,4-triaz…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.66 2.21 -44.3 3 8 0 123 254.246 3 ↓
Hi High (pH 8-9.5) -0.20 -0.08 -91.53 1 8 -2 125 252.23 3 ↓
Mid Mid (pH 6-8) -0.66 1.59 -42.69 2 8 -1 122 253.238 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-(3,5-dioxo-2H-1,2,4-triaz…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.66 2.06 -44.4 3 8 0 123 254.246 3 ↓
Hi High (pH 8-9.5) -0.20 0.02 -94.57 1 8 -2 125 252.23 3 ↓
Mid Mid (pH 6-8) -0.66 1.68 -43.61 2 8 -1 122 253.238 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-(2,4-dimethyl-3,5-dioxo-1…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.52 5.96 -42.31 1 8 0 101 282.3 3 ↓
Mid Mid (pH 6-8) -0.52 5.31 -43.83 0 8 -1 100 281.292 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-(2,4-dimethyl-3,5-dioxo-1…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.52 5.8 -41.74 1 8 0 101 282.3 3 ↓
Mid Mid (pH 6-8) -0.52 5.4 -44.99 0 8 -1 100 281.292 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-3-propyl-pyrrolidine-3-carboxylic (3S)-1-(3,5-dioxo-2H-1,2,4-triaz…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.10 2.99 -44.27 3 8 0 123 268.273 4 ↓
Hi High (pH 8-9.5) 0.36 0.69 -92.1 1 8 -2 125 266.257 4 ↓
Mid Mid (pH 6-8) 0.36 1.38 -56.83 2 8 -1 126 267.265 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-3-propyl-pyrrolidine-3-carboxylic (3R)-1-(3,5-dioxo-2H-1,2,4-triaz…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.10 2.88 -41.86 3 8 0 123 268.273 4 ↓
Hi High (pH 8-9.5) 0.36 0.77 -95.16 1 8 -2 125 266.257 4 ↓
Mid Mid (pH 6-8) 0.36 1.27 -45.66 2 8 -1 126 267.265 4 ↓

Analogs

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Popular Name: (3S)-1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-3-propyl-pyrrolidine-3-carboxylic (3S)-1-(2,4-dimethyl-3,5-dioxo-1…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.04 6.73 -42.3 1 8 0 101 296.327 4 ↓
Mid Mid (pH 6-8) 0.04 6.08 -44.02 0 8 -1 100 295.319 4 ↓

Analogs

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Popular Name: (3R)-1-(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-3-propyl-pyrrolidine-3-carboxylic (3R)-1-(2,4-dimethyl-3,5-dioxo-1…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.04 6.62 -39.01 1 8 0 101 296.327 4 ↓
Mid Mid (pH 6-8) 0.04 6.17 -45.3 0 8 -1 100 295.319 4 ↓

Analogs

42434646
42434646

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Popular Name: 6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethyl-1,2,4-triazine-3,5-dione 6-[(2R)-2-(hydroxymethyl)pyrroli…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.09 1.42 -8.21 1 7 0 80 240.263 2 ↓

Analogs

42434645
42434645

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Popular Name: 6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethyl-1,2,4-triazine-3,5-dione 6-[(2S)-2-(hydroxymethyl)pyrroli…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.09 1.42 -8.18 1 7 0 80 240.263 2 ↓

Analogs

42434648
42434648

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2H-1,2,4-triazine-3,5-dione 6-[(2R)-2-(hydroxymethyl)pyrroli…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.23 -2.29 -7.37 3 7 0 102 212.209 2 ↓
Mid Mid (pH 6-8) -0.77 -3.96 -40.3 2 7 -1 105 211.201 2 ↓

Analogs

42434647
42434647

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2H-1,2,4-triazine-3,5-dione 6-[(2S)-2-(hydroxymethyl)pyrroli…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.23 -2.3 -7.38 3 7 0 102 212.209 2 ↓
Mid Mid (pH 6-8) -0.77 -3.96 -40.28 2 7 -1 105 211.201 2 ↓

Parameters Provided:

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filter.purchasability = annotated
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