UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[(3-methyl-5-nitro-2-pyridyl)amino]-1-piperazin-1-yl-ethanone 2-[(3-methyl-5-nitro-2-pyridyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.05 4.13 -53.21 3 8 1 108 280.308 4 ↓
Mid Mid (pH 6-8) 0.05 2.84 -8.86 2 8 0 103 279.3 4 ↓

Analogs

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Popular Name: 2-[methyl-(3-methyl-5-nitro-2-pyridyl)amino]-1-piperazin-1-yl-ethanone 2-[methyl-(3-methyl-5-nitro-2-py…

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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) 0.29 6.23 -55.24 2 8 1 99 294.335 4 ↓
Mid Mid (pH 6-8) 0.29 4.94 -14.74 1 8 0 94 293.327 4 ↓

Analogs

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Popular Name: 2-[(3-fluoro-2-pyridyl)amino]-1-piperazin-1-yl-ethanone 2-[(3-fluoro-2-pyridyl)amino]-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) -0.34 2.77 -50.72 3 5 1 62 239.274 3 ↓
Mid Mid (pH 6-8) -0.34 1.48 -9.36 2 5 0 57 238.266 3 ↓

Analogs

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Popular Name: 2-[(3-fluoro-2-pyridyl)-methyl-amino]-1-piperazin-1-yl-ethanone 2-[(3-fluoro-2-pyridyl)-methyl-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.10 4.66 -53.24 2 5 1 53 253.301 3 ↓
Mid Mid (pH 6-8) -0.10 3.37 -12.02 1 5 0 48 252.293 3 ↓

Analogs

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Popular Name: 2-[(5-nitro-2-pyridyl)amino]-1-piperazin-1-yl-ethanone 2-[(5-nitro-2-pyridyl)amino]-1-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) -0.33 3.07 -60.97 3 8 1 108 266.281 4 ↓
Mid Mid (pH 6-8) -0.33 1.78 -13.92 2 8 0 103 265.273 4 ↓

Analogs

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Popular Name: (2S)-2-[(5-nitro-2-pyridyl)amino]-1-piperazin-1-yl-propan-1-one (2S)-2-[(5-nitro-2-pyridyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.00 3.6 -60.43 3 8 1 108 280.308 4 ↓
Mid Mid (pH 6-8) 0.00 2.29 -12.83 2 8 0 103 279.3 4 ↓

Analogs

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Popular Name: (2R)-2-[(5-nitro-2-pyridyl)amino]-1-piperazin-1-yl-propan-1-one (2R)-2-[(5-nitro-2-pyridyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.00 3.6 -60.37 3 8 1 108 280.308 4 ↓
Mid Mid (pH 6-8) 0.00 2.36 -12.85 2 8 0 103 279.3 4 ↓

Analogs

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Popular Name: (2S)-3-methyl-2-[(3-nitro-2-pyridyl)amino]-1-piperazin-1-yl-butan-1-one (2S)-3-methyl-2-[(3-nitro-2-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) 0.56 5.34 -60.86 3 8 1 108 308.362 5 ↓
Mid Mid (pH 6-8) 0.56 4.33 -15.11 2 8 0 103 307.354 5 ↓

Analogs

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Popular Name: (2R)-3-methyl-2-[(3-nitro-2-pyridyl)amino]-1-piperazin-1-yl-butan-1-one (2R)-3-methyl-2-[(3-nitro-2-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) 0.56 5.46 -59.94 3 8 1 108 308.362 5 ↓
Mid Mid (pH 6-8) 0.56 4.4 -15.15 2 8 0 103 307.354 5 ↓

Analogs

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Popular Name: 6-[[2-[4-(2-hydroxy-2-methyl-propyl)piperazin-1-yl]-2-oxo-ethyl]-methyl-amino]pyridine-3-carbonitril 6-[[2-[4-(2-hydroxy-2-methyl-pro…

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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) 0.32 4.81 -13.15 1 7 0 84 331.42 5 ↓
Mid Mid (pH 6-8) 0.32 6.56 -52.77 2 7 1 85 332.428 5 ↓

Analogs

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Popular Name: 2-[(5-chloro-2-pyridyl)-methyl-amino]-1-[4-(2-hydroxy-2-methyl-propyl)piperazin-1-yl]ethanone 2-[(5-chloro-2-pyridyl)-methyl-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.41 4.92 -10.9 1 6 0 60 340.855 5 ↓
Mid Mid (pH 6-8) 1.41 6.69 -46.67 2 6 1 61 341.863 5 ↓

Analogs

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Popular Name: 6-[[2-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-2-oxo-ethyl]-methyl-amino]pyridine-3-carbonitrile 6-[[2-[4-[(2S)-2-hydroxybutyl]pi…

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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 4 -14.88 1 7 0 84 331.42 6 ↓
Mid Mid (pH 6-8) 0.38 6.27 -56.11 2 7 1 85 332.428 6 ↓

Analogs

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Popular Name: 6-[[2-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-2-oxo-ethyl]-methyl-amino]pyridine-3-carbonitrile 6-[[2-[4-[(2R)-2-hydroxybutyl]pi…

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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 4.08 -14.01 1 7 0 84 331.42 6 ↓
Mid Mid (pH 6-8) 0.38 6.32 -54.53 2 7 1 85 332.428 6 ↓

Analogs

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Popular Name: 1-piperazin-1-yl-2-[[3-(trifluoromethyl)-2-pyridyl]amino]ethanone 1-piperazin-1-yl-2-[[3-(trifluor…

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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) 0.39 3.84 -51.46 3 5 1 62 289.281 4 ↓
Mid Mid (pH 6-8) 0.39 2.55 -10.02 2 5 0 57 288.273 4 ↓

Analogs

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Popular Name: ethyl 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.30 4.49 -53.72 3 7 1 88 293.347 6 ↓
Mid Mid (pH 6-8) -0.30 3.2 -13.55 2 7 0 84 292.339 6 ↓

Analogs

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Popular Name: 2-[(2-oxo-2-piperazin-1-yl-ethyl)amino]pyridine-4-carbonitrile 2-[(2-oxo-2-piperazin-1-yl-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.75 2.76 -54.48 3 6 1 86 246.294 3 ↓
Mid Mid (pH 6-8) -0.75 1.47 -11.12 2 6 0 81 245.286 3 ↓

Analogs

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Popular Name: 2-[(3-chloro-2-pyridyl)amino]-1-piperazin-1-yl-ethanone 2-[(3-chloro-2-pyridyl)amino]-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) 0.17 3.23 -49.92 3 5 1 62 255.729 3 ↓
Mid Mid (pH 6-8) 0.17 1.94 -8.62 2 5 0 57 254.721 3 ↓

Analogs

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Popular Name: 6-[(2-oxo-2-piperazin-1-yl-ethyl)amino]pyridine-3-sulfonamide 6-[(2-oxo-2-piperazin-1-yl-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.59 -2.71 -62.94 5 8 1 122 300.364 4 ↓
Mid Mid (pH 6-8) -1.59 -4 -17.94 4 8 0 117 299.356 4 ↓

Analogs

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Popular Name: 2-[(2-oxo-2-piperazin-1-yl-ethyl)amino]pyridine-3-carboxamide 2-[(2-oxo-2-piperazin-1-yl-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.69 -0.16 -55.66 5 7 1 105 264.309 4 ↓
Mid Mid (pH 6-8) -1.69 -1.46 -16.51 4 7 0 100 263.301 4 ↓
Lo Low (pH 4.5-6) -1.69 0.19 -104.73 6 7 2 106 265.317 4 ↓

Analogs

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Popular Name: 6-[(2-oxo-2-piperazin-1-yl-ethyl)amino]pyridine-3-carboxamide 6-[(2-oxo-2-piperazin-1-yl-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.63 -0.85 -58.97 5 7 1 105 264.309 4 ↓
Mid Mid (pH 6-8) -1.63 -2.15 -14.88 4 7 0 100 263.301 4 ↓
Lo Low (pH 4.5-6) -1.63 -0.38 -101.96 6 7 2 106 265.317 4 ↓

Analogs

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Popular Name: ethyl 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.24 3.94 -57.58 3 7 1 88 293.347 6 ↓
Mid Mid (pH 6-8) -0.24 2.65 -12.72 2 7 0 84 292.339 6 ↓

Analogs

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Popular Name: 2-[[3-chloro-5-(trifluoromethyl)-2-pyridyl]amino]-1-piperazin-1-yl-ethanone 2-[[3-chloro-5-(trifluoromethyl)…

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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) 1.05 4.19 -50.11 3 5 1 62 323.726 4 ↓
Mid Mid (pH 6-8) 1.05 2.9 -7.05 2 5 0 57 322.718 4 ↓

Analogs

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Popular Name: 6-[(2-oxo-2-piperazin-1-yl-ethyl)amino]pyridine-3-carbonitrile 6-[(2-oxo-2-piperazin-1-yl-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.70 2.77 -59.15 3 6 1 86 246.294 3 ↓
Mid Mid (pH 6-8) -0.70 1.48 -13.49 2 6 0 81 245.286 3 ↓

Analogs

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Popular Name: 2-[(5-chloro-2-pyridyl)amino]-1-piperazin-1-yl-ethanone 2-[(5-chloro-2-pyridyl)amino]-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) 0.39 2.87 -55.16 3 5 1 62 255.729 3 ↓
Mid Mid (pH 6-8) 0.39 1.57 -10.59 2 5 0 57 254.721 3 ↓

Analogs

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Popular Name: 2-[(5-bromo-2-pyridyl)amino]-1-piperazin-1-yl-ethanone 2-[(5-bromo-2-pyridyl)amino]-1-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) 0.52 2.97 -55.14 3 5 1 62 300.18 3 ↓
Mid Mid (pH 6-8) 0.52 1.68 -10.53 2 5 0 57 299.172 3 ↓

Analogs

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Popular Name: 2-[(3-nitro-2-pyridyl)amino]-1-piperazin-1-yl-ethanone 2-[(3-nitro-2-pyridyl)amino]-1-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) -0.55 3.6 -57.71 3 8 1 108 266.281 4 ↓
Mid Mid (pH 6-8) -0.55 2.31 -15.57 2 8 0 103 265.273 4 ↓

Analogs

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Popular Name: 1-piperazin-1-yl-2-[[5-(trifluoromethyl)-2-pyridyl]amino]ethanone 1-piperazin-1-yl-2-[[5-(trifluor…

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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) 0.44 3.33 -56.15 3 5 1 62 289.281 4 ↓
Mid Mid (pH 6-8) 0.44 2.04 -11.11 2 5 0 57 288.273 4 ↓

Analogs

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Popular Name: 2-[(3,5-dichloro-2-pyridyl)amino]-1-piperazin-1-yl-ethanone 2-[(3,5-dichloro-2-pyridyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.00 3.73 -49.18 3 5 1 62 290.174 3 ↓
Mid Mid (pH 6-8) 1.00 2.44 -6.8 2 5 0 57 289.166 3 ↓

Analogs

43395922
43395922

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Popular Name: 4,6-dimethyl-2-[(2-oxo-2-piperazin-1-yl-ethyl)amino]pyridine-3-carboxamide 4,6-dimethyl-2-[(2-oxo-2-piperaz…

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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) -0.87 0.49 -55.6 5 7 1 105 292.363 4 ↓
Mid Mid (pH 6-8) -0.87 -0.8 -13.96 4 7 0 100 291.355 4 ↓
Mid Mid (pH 6-8) -0.87 -0.49 -42.44 5 7 1 102 292.363 4 ↓

Analogs

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Popular Name: 4,6-dimethyl-2-[(2-oxo-2-piperazin-1-yl-ethyl)amino]pyridine-3-carbonitrile 4,6-dimethyl-2-[(2-oxo-2-piperaz…

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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) 0.07 4.19 -53.73 3 6 1 86 274.348 3 ↓
Mid Mid (pH 6-8) 0.07 2.9 -12.11 2 6 0 81 273.34 3 ↓

Parameters Provided:

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Structural Results Found: (before additional filtering)

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