UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-(6-methoxy[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanoic acid 4-(6-methoxy[1,2,4]triazolo[4,3-…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.51 4.18 -53.77 0 7 -1 92 235.223 5 ↓
Lo Low (pH 4.5-6) 0.51 2.2 -15.7 1 7 0 90 236.231 5 ↓

Analogs

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Popular Name: 5-isopropyl-2-(1H-pyrrol-1-yl)-1,3-thiazole-4-carboxylic acid 5-isopropyl-2-(1H-pyrrol-1-yl)-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) 2.76 8.34 -54.26 0 4 -1 58 235.288 3 ↓

Analogs

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Popular Name: 5-(2-methylpropyl)-2-(1H-pyrrol-1-yl)-1,3-thiazole-4-carboxylic acid 5-(2-methylpropyl)-2-(1H-pyrrol-…

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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) 3.02 8.77 -53.34 0 4 -1 58 249.315 4 ↓

Analogs

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Popular Name: methyl 2-amino-5-(2-phenylethyl)-1,3-thiazole-4-carboxylate methyl 2-amino-5-(2-phenylethyl)…

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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) 2.77 6.74 -8.51 2 4 0 65 262.334 5 ↓

Analogs

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Popular Name: methyl 2-amino-5-benzyl-1,3-thiazole-4-carboxylate methyl 2-amino-5-benzyl-1,3-thia…

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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 5.78 -8.47 2 4 0 65 248.307 4 ↓

Analogs

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Popular Name: 6-fluoro-2-(1H-pyrrol-1-yl)-1,3-benzothiazole-4-carboxylic acid 6-fluoro-2-(1H-pyrrol-1-yl)-1,3-…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.82 9.1 -54.18 0 4 -1 58 261.257 2 ↓

Analogs

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Popular Name: 6-(1,3-dioxo-1,3-dihydro-2H-pyrrolo[3,4-c]pyridin-2-yl)hexanoic acid 6-(1,3-dioxo-1,3-dihydro-2H-pyrr…

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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 6.02 -51.29 0 6 -1 92 261.257 6 ↓
Lo Low (pH 4.5-6) 0.91 4.05 -12.55 1 6 0 89 262.265 6 ↓

Analogs

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Popular Name: 4-(1,3-dioxo-1,3-dihydro-2H-pyrrolo[3,4-c]pyridin-2-yl)butanoic acid 4-(1,3-dioxo-1,3-dihydro-2H-pyrr…

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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 4.46 -51.46 0 6 -1 92 233.203 4 ↓

Analogs

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Popular Name: (2E)-3-(3-chloro-1H-1,2,4-triazol-5-yl)prop-2-enoic acid (2E)-3-(3-chloro-1H-1,2,4-triazo…

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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 3.36 -41.32 1 5 -1 82 172.551 2 ↓
Mid Mid (pH 6-8) 0.29 3.2 -93.75 0 5 -2 80 171.543 2 ↓

Analogs

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Popular Name: Ethyl (2E)-3-(3-chloro-1H-1,2,4-triazol-5-yl)-2-propenoate Ethyl (2E)-3-(3-chloro-1H-1,2,4-…

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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) 0.90 3.22 -33.47 0 5 -1 66 186.578 3 ↓
Mid Mid (pH 6-8) 0.90 3.41 -7.06 1 5 0 68 187.586 3 ↓

Analogs

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Popular Name: 2-(2-methoxyethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-amine 2-(2-methoxyethyl)-1,2,3,4-tetra…

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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 2.45 -25.74 3 5 1 58 247.322 3 ↓
Mid Mid (pH 6-8) 0.30 2.02 -11.29 2 5 0 56 246.314 3 ↓

Analogs

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Popular Name: 2-(2-methylpropyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-amine 2-(2-methylpropyl)-1,2,3,4-tetra…

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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) 1.44 5.09 -24.33 3 4 1 48 245.35 2 ↓
Mid Mid (pH 6-8) 1.44 6.61 -45.89 3 4 1 48 245.35 2 ↓
Mid Mid (pH 6-8) 1.44 4.67 -9.36 2 4 0 47 244.342 2 ↓

Analogs

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Popular Name: 2-(propan-2-yl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-amine 2-(propan-2-yl)-1,2,3,4-tetrahyd…

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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 3.93 -23.97 3 4 1 48 231.323 1 ↓
Mid Mid (pH 6-8) 0.99 3.51 -9.3 2 4 0 47 230.315 1 ↓
Lo Low (pH 4.5-6) 0.99 5.67 -42.99 3 4 1 48 231.323 1 ↓

Analogs

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Popular Name: 6-(cyclohexylsulfonyl)pyridin-3-amine 6-(cyclohexylsulfonyl)pyridin-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.07 1.34 -12.87 2 4 0 73 240.328 2 ↓

Analogs

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Popular Name: 6-chloro-2-(pyridin-2-ylmethyl)pyridazin-3(2H)-one 6-chloro-2-(pyridin-2-ylmethyl)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) 1.36 4.14 -10.62 0 4 0 48 221.647 2 ↓
Lo Low (pH 4.5-6) 1.36 4.55 -32.09 1 4 1 49 222.655 2 ↓

Analogs

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Popular Name: 4-oxo-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]butanoic acid 4-oxo-4-[2-([1,2,4]triazolo[4,3-…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.37 8.06 -61.52 0 7 -1 91 287.299 4 ↓
Lo Low (pH 4.5-6) 0.37 6.08 -20.55 1 7 0 88 288.307 4 ↓

Analogs

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Popular Name: 4-oxo-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]butanoic acid 4-oxo-4-[2-([1,2,4]triazolo[4,3-…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.37 8.06 -61.51 0 7 -1 91 287.299 4 ↓
Lo Low (pH 4.5-6) 0.37 6.09 -20.53 1 7 0 88 288.307 4 ↓

Analogs

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Popular Name: 3-(6-methoxy[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoic acid 3-(6-methoxy[1,2,4]triazolo[4,3-…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.24 3.4 -50.78 0 7 -1 92 221.196 4 ↓

Analogs

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Popular Name: [4-(4-methoxyphenyl)-1H-imidazol-1-yl]acetic acid [4-(4-methoxyphenyl)-1H-imidazol…

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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) 0.97 8.24 -38.87 1 5 0 68 232.239 4 ↓
Mid Mid (pH 6-8) 0.97 7.78 -44.94 0 5 -1 67 231.231 4 ↓

Analogs

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Popular Name: N-[(4-aminophenyl)methyl]-[1,2,4]triazolo[3,4-f]pyridazin-6-amine N-[(4-aminophenyl)methyl]-[1,2,4…

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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) 0.71 5.66 -12.17 3 6 0 81 240.27 3 ↓

Analogs

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Popular Name: 3-(3-Chloro-4-methoxyphenyl)-1H-pyrazole-4-carboxylic acid 3-(3-Chloro-4-methoxyphenyl)-1H-…

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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) 2.15 4.76 -50.05 1 5 -1 78 251.649 3 ↓
Ref Reference (pH 7) 2.15 4.87 -50.69 1 5 -1 78 251.649 3 ↓

Analogs

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Popular Name: 5-amino-2-(1H-imidazol-1-yl)-N-(propan-2-yl)benzamide 5-amino-2-(1H-imidazol-1-yl)-N-(…

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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) 0.35 4.62 -13.72 3 5 0 73 244.298 3 ↓
Mid Mid (pH 6-8) 0.35 5.66 -28.31 4 5 1 74 245.306 3 ↓

Analogs

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Popular Name: 5-amino-2-(1H-imidazol-1-yl)-N-methylbenzamide 5-amino-2-(1H-imidazol-1-yl)-N-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) -0.32 2.97 -14.26 3 5 0 73 216.244 2 ↓
Mid Mid (pH 6-8) -0.32 4.01 -29.01 4 5 1 74 217.252 2 ↓

Analogs

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Popular Name: 5-amino-N-cyclopropyl-2-(methylamino)benzamide 5-amino-N-cyclopropyl-2-(methyla…

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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) 0.36 1.53 -7.26 4 4 0 67 205.261 3 ↓
Lo Low (pH 4.5-6) 0.36 1.39 -51.88 5 4 1 69 206.269 3 ↓

Analogs

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Popular Name: 3-amino-N-methyl-4-(pyrrolidin-1-yl)benzamide 3-amino-N-methyl-4-(pyrrolidin-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) 1.05 3.2 -8.37 3 4 0 58 219.288 2 ↓

Analogs

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Popular Name: {[1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methyl}(methyl)amine {[1-(4-methoxyphenyl)-2,5-dimeth…

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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) 2.18 7.68 -37.45 2 3 1 31 245.346 4 ↓
Hi High (pH 8-9.5) 2.18 6.24 -4.95 1 3 0 26 244.338 4 ↓

Analogs

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Popular Name: 4-(4-Fluorophenyl)-1H-pyrazol-5-amine 4-(4-Fluorophenyl)-1H-pyrazol-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.81 3.62 -6.82 3 3 0 55 177.182 1 ↓
Ref Reference (pH 7) 1.81 3.65 -5.98 3 3 0 55 177.182 1 ↓
Lo Low (pH 4.5-6) 1.81 3.81 -36.41 4 3 1 56 178.19 1 ↓

Analogs

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Popular Name: methyl 3-(2-oxo-1,3-benzothiazol-3(2H)-yl)propanoate methyl 3-(2-oxo-1,3-benzothiazol…

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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) 1.71 6.18 -9.37 0 4 0 48 237.28 4 ↓

Analogs

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Popular Name: 3-Hydroxy-1H-pyrazole-4-carboxylic acid ethyl ester 3-Hydroxy-1H-pyrazole-4-carboxyl…

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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) 0.36 -1.57 -12 2 5 0 75 156.141 3 ↓
Ref Reference (pH 7) -0.10 0.88 -18.27 2 5 0 75 156.141 3 ↓
Mid Mid (pH 6-8) 0.36 -0.74 -58.21 1 5 -1 78 155.133 3 ↓

Analogs

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Popular Name: 3-tert-butyl-4-nitro-1H-pyrazole-5-carboxylic acid 3-tert-butyl-4-nitro-1H-pyrazole…

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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) 1.96 4.75 -41.75 1 7 -1 115 212.185 3 ↓
Hi High (pH 8-9.5) 1.96 4.61 -111.94 0 7 -2 113 211.177 3 ↓

Analogs

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Popular Name: 4-chloro-3-(4-chlorophenyl)-1H-pyrazole-5-carboxylic acid 4-chloro-3-(4-chlorophenyl)-1H-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) 3.09 5.99 -38.69 1 4 -1 69 256.068 2 ↓

Analogs

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Popular Name: 4-chloro-3-(2-methylpropyl)-1H-pyrazole-5-carboxylic acid 4-chloro-3-(2-methylpropyl)-1H-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) 2.28 4.5 -40.22 1 4 -1 69 201.633 3 ↓

Analogs

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Popular Name: 3-[6-(3,5-dimethyl-1H-pyrazol-1-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid 3-[6-(3,5-dimethyl-1H-pyrazol-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) 0.77 8.84 -50.08 0 8 -1 101 285.287 4 ↓

Analogs

16124192
16124192

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Popular Name: N-(6-chloropyrazin-2-yl)acetamide N-(6-chloropyrazin-2-yl)acetamide

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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 1.62 -13.39 1 4 0 55 171.587 1 ↓

Analogs

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Popular Name: 1-(2-methoxyethyl)-1H-indol-4-amine 1-(2-methoxyethyl)-1H-indol-4-amine

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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) 1.65 4.1 -5.71 2 3 0 40 190.246 3 ↓

Analogs

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Popular Name: 2-bromo-1-azabicyclo[2.2.2]octan-3-one 2-bromo-1-azabicyclo[2.2.2]octan…

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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 2.1 -4.65 0 2 0 20 204.067 0 ↓
Lo Low (pH 4.5-6) 0.86 4.49 -39.51 1 2 1 22 205.075 0 ↓

Analogs

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Popular Name: 2-bromo-1-azabicyclo[2.2.2]octan-3-one 2-bromo-1-azabicyclo[2.2.2]octan…

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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 2.1 -4.65 0 2 0 20 204.067 0 ↓
Lo Low (pH 4.5-6) 0.86 4.49 -39.49 1 2 1 22 205.075 0 ↓

Analogs

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Popular Name: (E)-3-(3-amino-1H-1,2,4-triazol-5-yl)prop-2-enoic (E)-3-(3-amino-1H-1,2,4-triazol-…

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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 3.17 -43.9 3 6 -1 108 153.121 2 ↓
Lo Low (pH 4.5-6) -0.91 3.59 -43.46 4 6 0 109 154.129 2 ↓

Analogs

9189808
9189808

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Popular Name: 3-(2,4,5-trimethylphenyl)-1H-pyrazole-4-carboxylic acid 3-(2,4,5-trimethylphenyl)-1H-pyr…

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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) 2.69 6.87 -52.55 1 4 -1 69 229.259 2 ↓

Analogs

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Popular Name: 3-amino-N-(propan-2-yl)-4-(pyrrolidin-1-yl)benzamide 3-amino-N-(propan-2-yl)-4-(pyrro…

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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) 1.72 4.87 -7.92 3 4 0 58 247.342 3 ↓

Analogs

8908698
8908698
1702041
1702041
3183632
3183632

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Popular Name: 5-(4-methoxyphenyl)pyrazolidin-3-one 5-(4-methoxyphenyl)pyrazolidin-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.95 1.47 -8.27 2 4 0 50 192.218 2 ↓

Analogs

8908698
8908698
1702041
1702041
3183632
3183632

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-methoxyphenyl)pyrazolidin-3-one 5-(4-methoxyphenyl)pyrazolidin-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.95 1.59 -8.84 2 4 0 50 192.218 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (methyl{2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl}amino)acetic acid (methyl{2-[(5-methyl-1,3,4-thiad…

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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) -1.72 3.82 -50.21 2 7 0 99 244.276 5 ↓
Hi High (pH 8-9.5) -1.72 1.63 -61.57 1 7 -1 98 243.268 5 ↓

Analogs

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Popular Name: 2-(1H-indol-5-yloxy)pyridin-3-amine 2-(1H-indol-5-yloxy)pyridin-3-amine

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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) 2.43 2.85 -9.84 3 4 0 64 225.251 2 ↓

Analogs

6700956
6700956

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Popular Name: 2-[(dimethylamino)methyl]-1-methyl-1H-benzimidazol-5-amine 2-[(dimethylamino)methyl]-1-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.46 4.66 -41.44 3 4 1 48 205.285 2 ↓
Mid Mid (pH 6-8) 0.46 2.2 -9.4 2 4 0 47 204.277 2 ↓
Mid Mid (pH 6-8) 0.46 2.4 -24.49 3 4 1 48 205.285 2 ↓

Analogs

20051282
20051282

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Popular Name: 1-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-5-amine 1-methyl-2-[(4-methylpiperazin-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) 0.35 4.45 -81.22 4 5 2 53 261.373 2 ↓
Hi High (pH 8-9.5) 0.35 1.47 -10.24 2 5 0 50 259.357 2 ↓
Mid Mid (pH 6-8) 0.35 3.83 -44.18 3 5 1 52 260.365 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(azepan-1-ylmethyl)-1-methyl-1H-benzimidazol-5-amine 2-(azepan-1-ylmethyl)-1-methyl-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) 1.87 7.13 -40.38 3 4 1 48 259.377 2 ↓
Mid Mid (pH 6-8) 1.87 5.61 -25.31 3 4 1 48 259.377 2 ↓
Mid Mid (pH 6-8) 1.87 5.25 -8.72 2 4 0 47 258.369 2 ↓

Analogs

4911353
4911353

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-2-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-5-amine 1-methyl-2-(pyrrolidin-1-ylmethy…

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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 5.78 -39.34 3 4 1 48 231.323 2 ↓
Mid Mid (pH 6-8) 0.86 3.35 -9.44 2 4 0 47 230.315 2 ↓
Mid Mid (pH 6-8) 0.86 3.43 -25.03 3 4 1 48 231.323 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-1-methyl-1H-pyrrole-2-carbonitrile 4-bromo-1-methyl-1H-pyrrole-2-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) 1.65 4.97 -5.49 0 2 0 29 185.024 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-(4-hydroxyphenyl)-N-methylbenzamide 3-amino-N-(4-hydroxyphenyl)-N-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.65 2.51 -11.89 3 4 0 67 242.278 2 ↓

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