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    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[4-(4-formylpiperazine-1-carbonyl)-2-pyridyl]acetamide N-[4-(4-formylpiperazine-1-carbo…

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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) -1.55 3.28 -21.32 1 7 0 83 276.296 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[4-(piperazine-1-carbonyl)-2-pyridyl]acetamide N-[4-(piperazine-1-carbonyl)-2-p…

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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) -1.53 2.57 -61.45 3 6 1 79 249.294 2 ↓
    Mid Mid (pH 6-8) -1.53 1.28 -16.01 2 6 0 74 248.286 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [2,6-bis(trifluoromethyl)-4-pyridinyl](4-methylpiperazino)methanone [2,6-bis(trifluoromethyl)-4-pyri…

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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) 2.21 4.25 -7.05 0 4 0 36 341.255 3 ↓
    Mid Mid (pH 6-8) 2.21 6.64 -51.13 1 4 1 38 342.263 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(3R)-3-methylpiperazin-1-yl]-(4-pyridyl)methanone [(3R)-3-methylpiperazin-1-yl]-(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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -0.41 2.94 -48.79 2 4 1 50 206.269 1 ↓
    Mid Mid (pH 6-8) -0.41 1.71 -8.27 1 4 0 45 205.261 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(3S)-3-methylpiperazin-1-yl]-(4-pyridyl)methanone [(3S)-3-methylpiperazin-1-yl]-(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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -0.41 2.93 -48.03 2 4 1 50 206.269 1 ↓
    Mid Mid (pH 6-8) -0.41 1.7 -8.5 1 4 0 45 205.261 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(2R,5R)-2,5-dimethylpiperazin-1-yl]-(4-pyridyl)methanone [(2R,5R)-2,5-dimethylpiperazin-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) -0.08 3.68 -48.12 2 4 1 50 220.296 1 ↓
    Mid Mid (pH 6-8) -0.08 2.41 -8.76 1 4 0 45 219.288 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(2S,5R)-2,5-dimethylpiperazin-1-yl]-(4-pyridyl)methanone [(2S,5R)-2,5-dimethylpiperazin-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) -0.08 3.43 -50.02 2 4 1 50 220.296 1 ↓
    Mid Mid (pH 6-8) -0.08 2.18 -7.44 1 4 0 45 219.288 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(2R,5S)-2,5-dimethylpiperazin-1-yl]-(4-pyridyl)methanone [(2R,5S)-2,5-dimethylpiperazin-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) -0.08 3.45 -49.31 2 4 1 50 220.296 1 ↓
    Mid Mid (pH 6-8) -0.08 2.2 -7.47 1 4 0 45 219.288 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(2S,5S)-2,5-dimethylpiperazin-1-yl]-(4-pyridyl)methanone [(2S,5S)-2,5-dimethylpiperazin-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) -0.08 3.7 -47.81 2 4 1 50 220.296 1 ↓
    Mid Mid (pH 6-8) -0.08 2.55 -8.06 1 4 0 45 219.288 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2,2-dimethylpiperazin-1-yl)-(4-pyridyl)methanone (2,2-dimethylpiperazin-1-yl)-(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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -0.28 3.45 -54.11 2 4 1 50 220.296 1 ↓
    Mid Mid (pH 6-8) -0.28 2.12 -7.97 1 4 0 45 219.288 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(2S,6R)-2,6-dimethylpiperazin-1-yl]-(4-pyridyl)methanone [(2S,6R)-2,6-dimethylpiperazin-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) -0.43 2.99 -50.06 2 4 1 50 220.296 1 ↓
    Mid Mid (pH 6-8) -0.43 1.64 -6.63 1 4 0 45 219.288 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(2S,6S)-2,6-dimethylpiperazin-1-yl]-(4-pyridyl)methanone [(2S,6S)-2,6-dimethylpiperazin-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) -0.43 3.5 -53.52 2 4 1 50 220.296 1 ↓
    Mid Mid (pH 6-8) -0.43 2.17 -7.75 1 4 0 45 219.288 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(2R,6R)-2,6-dimethylpiperazin-1-yl]-(4-pyridyl)methanone [(2R,6R)-2,6-dimethylpiperazin-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) -0.43 3.47 -51.09 2 4 1 50 220.296 1 ↓
    Mid Mid (pH 6-8) -0.43 2.13 -8.06 1 4 0 45 219.288 1 ↓

    Analogs

    4214796
    4214796
    4218870
    4218870

    Draw Identity 99% 90% 80% 70%

    Popular Name: Piperazine, 1-ethyl-4-(4-pyridinylcarbonyl)- (9CI) Piperazine, 1-ethyl-4-(4-pyridin…

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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) -0.12 2.96 -8.01 0 4 0 36 219.288 2 ↓

    Analogs

    26335914
    26335914

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4-isopropylpiperazin-1-yl)-(4-pyridyl)methanone (4-isopropylpiperazin-1-yl)-(4-p…

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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) 0.18 3.53 -7.9 0 4 0 36 233.315 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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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) 0.38 3.71 -7.93 0 4 0 36 233.315 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2-chloro-4-pyridyl)-[4-[(1R)-1-methylpropyl]piperazin-1-yl]methanone (2-chloro-4-pyridyl)-[4-[(1R)-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) 1.74 4.82 -8.37 0 4 0 36 281.787 3 ↓
    Mid Mid (pH 6-8) 1.74 6.65 -45.99 1 4 1 38 282.795 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2-chloro-4-pyridyl)-[4-[(1S)-1-methylpropyl]piperazin-1-yl]methanone (2-chloro-4-pyridyl)-[4-[(1S)-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) 1.74 4.85 -8.43 0 4 0 36 281.787 3 ↓
    Mid Mid (pH 6-8) 1.74 6.65 -46.13 1 4 1 38 282.795 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2,6-dichloro-4-pyridyl)-[4-[(1R)-1-methylpropyl]piperazin-1-yl]methanone (2,6-dichloro-4-pyridyl)-[4-[(1R…

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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) 2.75 5.35 -5.72 0 4 0 36 316.232 3 ↓
    Mid Mid (pH 6-8) 2.75 7.08 -43.96 1 4 1 38 317.24 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2,6-dichloro-4-pyridyl)-[4-[(1S)-1-methylpropyl]piperazin-1-yl]methanone (2,6-dichloro-4-pyridyl)-[4-[(1S…

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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) 2.75 5.24 -5.8 0 4 0 36 316.232 3 ↓
    Mid Mid (pH 6-8) 2.75 7.08 -44.1 1 4 1 38 317.24 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2-fluoro-4-pyridyl)-[4-[(1R)-1-methylpropyl]piperazin-1-yl]methanone (2-fluoro-4-pyridyl)-[4-[(1R)-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) 1.22 4.33 -9.12 0 4 0 36 265.332 3 ↓
    Mid Mid (pH 6-8) 1.22 6.16 -47.08 1 4 1 38 266.34 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2-fluoro-4-pyridyl)-[4-[(1S)-1-methylpropyl]piperazin-1-yl]methanone (2-fluoro-4-pyridyl)-[4-[(1S)-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) 1.22 4.36 -9.24 0 4 0 36 265.332 3 ↓
    Mid Mid (pH 6-8) 1.22 6.16 -47.19 1 4 1 38 266.34 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [2-(methylamino)-4-pyridyl]-[4-[(1R)-1-methylpropyl]piperazin-1-yl]methanone [2-(methylamino)-4-pyridyl]-[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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.91 4.04 -8.47 1 5 0 48 276.384 4 ↓
    Mid Mid (pH 6-8) 0.91 5.88 -43.01 2 5 1 50 277.392 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [2-(methylamino)-4-pyridyl]-[4-[(1S)-1-methylpropyl]piperazin-1-yl]methanone [2-(methylamino)-4-pyridyl]-[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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.91 4.07 -8.5 1 5 0 48 276.384 4 ↓
    Mid Mid (pH 6-8) 0.91 5.88 -43.12 2 5 1 50 277.392 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [2-(ethylamino)-4-pyridyl]-[4-[(1R)-1-methylpropyl]piperazin-1-yl]methanone [2-(ethylamino)-4-pyridyl]-[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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.29 4.85 -8.03 1 5 0 48 290.411 5 ↓
    Mid Mid (pH 6-8) 1.29 6.68 -42.68 2 5 1 50 291.419 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [2-(ethylamino)-4-pyridyl]-[4-[(1S)-1-methylpropyl]piperazin-1-yl]methanone [2-(ethylamino)-4-pyridyl]-[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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.29 4.87 -8.06 1 5 0 48 290.411 5 ↓
    Mid Mid (pH 6-8) 1.29 6.68 -42.82 2 5 1 50 291.419 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [2-chloro-6-(methylamino)-4-pyridyl]-[4-[(1R)-1-methylpropyl]piperazin-1-yl]methanone [2-chloro-6-(methylamino)-4-pyri…

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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) 1.93 4.47 -8.2 1 5 0 48 310.829 4 ↓
    Mid Mid (pH 6-8) 1.93 6.31 -45.74 2 5 1 50 311.837 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [2-chloro-6-(methylamino)-4-pyridyl]-[4-[(1S)-1-methylpropyl]piperazin-1-yl]methanone [2-chloro-6-(methylamino)-4-pyri…

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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) 1.93 4.5 -8.26 1 5 0 48 310.829 4 ↓
    Mid Mid (pH 6-8) 1.93 6.3 -45.85 2 5 1 50 311.837 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2-amino-4-pyridyl)-[4-[(1R)-1-methylpropyl]piperazin-1-yl]methanone (2-amino-4-pyridyl)-[4-[(1R)-1-m…

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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) 0.54 3.13 -8.27 2 5 0 62 262.357 3 ↓
    Mid Mid (pH 6-8) 0.54 4.97 -42.89 3 5 1 64 263.365 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2-amino-4-pyridyl)-[4-[(1S)-1-methylpropyl]piperazin-1-yl]methanone (2-amino-4-pyridyl)-[4-[(1S)-1-m…

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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) 0.54 3.16 -8.34 2 5 0 62 262.357 3 ↓
    Mid Mid (pH 6-8) 0.54 4.97 -43.04 3 5 1 64 263.365 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2-amino-6-chloro-4-pyridyl)-[4-[(1R)-1-methylpropyl]piperazin-1-yl]methanone (2-amino-6-chloro-4-pyridyl)-[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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.56 3.57 -8.39 2 5 0 62 296.802 3 ↓
    Mid Mid (pH 6-8) 1.56 5.4 -45.59 3 5 1 64 297.81 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2-amino-6-chloro-4-pyridyl)-[4-[(1S)-1-methylpropyl]piperazin-1-yl]methanone (2-amino-6-chloro-4-pyridyl)-[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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.56 3.59 -8.44 2 5 0 62 296.802 3 ↓
    Mid Mid (pH 6-8) 1.56 5.4 -45.66 3 5 1 64 297.81 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4-isobutylpiperazin-1-yl)-[2-(methylamino)-4-pyridyl]methanone (4-isobutylpiperazin-1-yl)-[2-(m…

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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) 0.83 6.25 -44.78 2 5 1 50 277.392 4 ↓
    Mid Mid (pH 6-8) 0.83 4.33 -8.51 1 5 0 48 276.384 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [2-(ethylamino)-4-pyridyl]-(4-isobutylpiperazin-1-yl)methanone [2-(ethylamino)-4-pyridyl]-(4-is…

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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) 1.20 6.99 -45.2 2 5 1 50 291.419 5 ↓
    Mid Mid (pH 6-8) 1.20 5.08 -8.35 1 5 0 48 290.411 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [2-chloro-6-(methylamino)-4-pyridyl]-(4-isobutylpiperazin-1-yl)methanone [2-chloro-6-(methylamino)-4-pyri…

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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) 1.85 6.67 -47.65 2 5 1 50 311.837 4 ↓
    Mid Mid (pH 6-8) 1.85 4.83 -8.37 1 5 0 48 310.829 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2-amino-4-pyridyl)-(4-isobutylpiperazin-1-yl)methanone (2-amino-4-pyridyl)-(4-isobutylp…

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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) 0.45 5.34 -44.63 3 5 1 64 263.365 3 ↓
    Mid Mid (pH 6-8) 0.45 3.45 -8.47 2 5 0 62 262.357 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2-amino-6-chloro-4-pyridyl)-(4-isobutylpiperazin-1-yl)methanone (2-amino-6-chloro-4-pyridyl)-(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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.47 5.76 -47.45 3 5 1 64 297.81 3 ↓
    Mid Mid (pH 6-8) 1.47 3.93 -8.57 2 5 0 62 296.802 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2-hydrazino-4-pyridyl)-[4-[(1R)-1-methylpropyl]piperazin-1-yl]methanone (2-hydrazino-4-pyridyl)-[4-[(1R)…

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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) 0.30 3.03 -9.12 3 6 0 74 277.372 4 ↓
    Mid Mid (pH 6-8) 0.30 4.86 -44.04 4 6 1 76 278.38 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2-hydrazino-4-pyridyl)-[4-[(1S)-1-methylpropyl]piperazin-1-yl]methanone (2-hydrazino-4-pyridyl)-[4-[(1S)…

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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) 0.30 3.06 -9.16 3 6 0 74 277.372 4 ↓
    Mid Mid (pH 6-8) 0.30 4.86 -44.19 4 6 1 76 278.38 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2-chloro-6-hydrazino-4-pyridyl)-[4-[(1R)-1-methylpropyl]piperazin-1-yl]methanone (2-chloro-6-hydrazino-4-pyridyl)…

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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) 1.32 3.47 -9.18 3 6 0 74 311.817 4 ↓
    Mid Mid (pH 6-8) 1.32 5.31 -46.44 4 6 1 76 312.825 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2-chloro-6-hydrazino-4-pyridyl)-[4-[(1S)-1-methylpropyl]piperazin-1-yl]methanone (2-chloro-6-hydrazino-4-pyridyl)…

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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) 1.32 3.5 -9.2 3 6 0 74 311.817 4 ↓
    Mid Mid (pH 6-8) 1.32 5.31 -46.59 4 6 1 76 312.825 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2-hydrazino-4-pyridyl)-(4-isobutylpiperazin-1-yl)methanone (2-hydrazino-4-pyridyl)-(4-isobu…

    Find On: PubMed — Wikipedia — Google

    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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.21 5.23 -45.22 4 6 1 76 278.38 4 ↓
    Mid Mid (pH 6-8) 0.21 3.35 -9.29 3 6 0 74 277.372 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2-chloro-6-hydrazino-4-pyridyl)-(4-isobutylpiperazin-1-yl)methanone (2-chloro-6-hydrazino-4-pyridyl)…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.23 5.67 -49.08 4 6 1 76 312.825 4 ↓
    Mid Mid (pH 6-8) 1.23 3.83 -9.36 3 6 0 74 311.817 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [2-(dimethylamino)-4-pyridyl]-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone [2-(dimethylamino)-4-pyridyl]-[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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.18 2.87 -10.4 1 6 0 60 306.41 5 ↓
    Lo Low (pH 4.5-6) 0.18 5.1 -47.57 2 6 1 61 307.418 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [2-(dimethylamino)-4-pyridyl]-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]methanone [2-(dimethylamino)-4-pyridyl]-[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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.18 2.9 -9.98 1 6 0 60 306.41 5 ↓
    Lo Low (pH 4.5-6) 0.18 5.04 -47.43 2 6 1 61 307.418 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-(2,6-dichloropyridine-4-carbonyl)-N-ethyl-piperazine-1-carboxamide 4-(2,6-dichloropyridine-4-carbon…

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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) 2.13 4.09 -13.03 1 6 0 66 331.203 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-(2-chloropyridine-4-carbonyl)-N-ethyl-piperazine-1-carboxamide 4-(2-chloropyridine-4-carbonyl)-…

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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) 1.11 3.67 -16.16 1 6 0 66 296.758 2 ↓

    Analogs

    41038673
    41038673

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-ethyl-4-(2-fluoropyridine-4-carbonyl)piperazine-1-carboxamide N-ethyl-4-(2-fluoropyridine-4-ca…

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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) 0.59 3.19 -17.06 1 6 0 66 280.303 2 ↓

    Analogs

    19092541
    19092541

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2-chloro-4-pyridyl)-[4-(2-dimethylaminoethyl)piperazin-1-yl]methanone (2-chloro-4-pyridyl)-[4-(2-dimet…

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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) 0.56 4.65 -46.13 1 5 1 41 297.81 4 ↓
    Hi High (pH 8-9.5) 0.56 2.17 -9.23 0 5 0 40 296.802 4 ↓

    Parameters Provided:

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    Structural Results Found: (before additional filtering)

    SQL Query Was

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    //zinc12.docking.org/results/combination?ring.id=24017&filter.purchasability=annotated

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