UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-(7H-imidazo[2,1-e]imidazol-2-yl)-1-methoxy-methanimine N-(7H-imidazo[2,1-e]imidazol-2-y…

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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 1.54 -10.33 0 5 0 52 164.168 2 ↓
Mid Mid (pH 6-8) -0.38 2.42 -27.52 1 5 1 53 165.176 2 ↓
Lo Low (pH 4.5-6) -0.38 2.57 -50.03 1 5 1 53 165.176 2 ↓

Analogs

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Popular Name: 2-(3-Pyridyl)benzimidazole 2-(3-Pyridyl)benzimidazole

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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) 0.61 3.74 -9.42 0 3 0 38 195.225 1 ↓

Analogs

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Popular Name: 2-(3-Pyridyl)benzimidazole 2-(3-Pyridyl)benzimidazole

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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) 0.61 3.74 -9.38 0 3 0 38 195.225 1 ↓

Analogs

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Popular Name: 4-amino-N-(4-methoxyphenyl)-1H-imidazole-5-carboxamide 4-amino-N-(4-methoxyphenyl)-1H-i…

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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) 0.21 1.04 -15.92 4 6 0 91 233.251 3 ↓
Hi High (pH 8-9.5) 0.21 0.57 -16 3 6 0 89 232.243 3 ↓

Analogs

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Popular Name: 4-Aminoimidazole 4-Aminoimidazole

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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) -0.64 -0.24 -33.23 3 3 1 52 84.102 0 ↓
Hi High (pH 8-9.5) -0.64 -0.71 -7.07 2 3 0 51 83.094 0 ↓

Analogs

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Popular Name: 2-(5-chloro-2-thienyl)-N-(5-oxo-1,4-dihydroimidazol-2-yl)thiazole-4-carboxamide 2-(5-chloro-2-thienyl)-N-(5-oxo-…

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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 1.62 -49.9 1 6 -1 90 325.782 3 ↓

Analogs

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Popular Name: 4-(5-chloro-2-thienyl)-N-(5-oxo-1,4-dihydroimidazol-2-yl)-1H-pyrrole-3-carboxamide 4-(5-chloro-2-thienyl)-N-(5-oxo-…

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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) 1.35 2.4 -59.2 2 6 -1 93 307.742 3 ↓
Lo Low (pH 4.5-6) 1.16 4.39 -32.04 3 6 0 86 308.75 3 ↓

Analogs

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Popular Name: N-(5-oxo-1,4-dihydroimidazol-2-yl)-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide N-(5-oxo-1,4-dihydroimidazol-2-y…

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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) 3.39 1.22 -50.81 1 6 -1 90 303.245 4 ↓

Analogs

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Popular Name: 1-(2-methoxyethoxy)-N-(5-oxo-1,4-dihydroimidazol-2-yl)isoquinoline-3-carboxamide 1-(2-methoxyethoxy)-N-(5-oxo-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.83 0.49 -51.25 1 8 -1 108 327.32 6 ↓

Analogs

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Popular Name: 5-chloro-N-(5-oxo-1,4-dihydroimidazol-2-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide 5-chloro-N-(5-oxo-1,4-dihydroimi…

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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) 0.89 -0.21 -46.25 1 7 -1 99 335.649 5 ↓

Analogs

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Popular Name: 5'-amino-dibromo-2'-(2,6-dimethylphenoxy)spiro[BLAH-BLAH,4'-imidazole]one 5'-amino-dibromo-2'-(2,6-dimethy…

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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) 4.52 4.75 -38.7 1 7 -1 83 518.189 2 ↓
Lo Low (pH 4.5-6) 4.52 4.7 -11.27 2 7 0 85 519.197 2 ↓

Analogs

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Popular Name: 5'-amino-dibromo-2'-(2,6-dimethylphenoxy)spiro[BLAH-BLAH,4'-imidazole]one 5'-amino-dibromo-2'-(2,6-dimethy…

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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) 4.52 4.77 -38.75 1 7 -1 83 518.189 2 ↓
Lo Low (pH 4.5-6) 4.52 4.7 -11.34 2 7 0 85 519.197 2 ↓

Analogs

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Popular Name: N-(3-chlorophenyl)-2-[(4S)-5-oxo-2-[(N-phenylcarbamimidoyl)amino]-1,4-dihydroimidazol-4-yl]acetamide N-(3-chlorophenyl)-2-[(4S)-5-oxo…

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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) 3.25 6.66 -51.53 4 8 -1 125 383.819 7 ↓
Mid Mid (pH 6-8) 2.93 8.78 -12.07 5 8 0 121 384.827 6 ↓
Mid Mid (pH 6-8) 3.06 7.55 -49.38 4 8 -1 121 383.819 7 ↓

Analogs

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Popular Name: N-(3-chlorophenyl)-2-[(4R)-5-oxo-2-[(N-phenylcarbamimidoyl)amino]-1,4-dihydroimidazol-4-yl]acetamide N-(3-chlorophenyl)-2-[(4R)-5-oxo…

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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) 3.25 6.67 -51.4 4 8 -1 125 383.819 7 ↓
Mid Mid (pH 6-8) 2.93 8.75 -12.11 5 8 0 121 384.827 6 ↓
Mid Mid (pH 6-8) 3.06 7.55 -49.19 4 8 -1 121 383.819 7 ↓

Analogs

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Popular Name: 4-[5-(4-nitrophenyl)-2-(p-tolyl)-1H-imidazol-4-yl]morpholine 4-[5-(4-nitrophenyl)-2-(p-tolyl)…

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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) 2.81 9.92 -64.06 1 7 0 85 365.413 4 ↓
Hi High (pH 8-9.5) 2.81 9.58 -11.96 0 7 0 83 364.405 4 ↓

Analogs

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Popular Name: (Z)-3-(2-chlorophenyl)-N-(5-oxo-1,4-dihydroimidazol-2-yl)but-2-enamide (Z)-3-(2-chlorophenyl)-N-(5-oxo-…

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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) 1.34 3.43 -48.2 1 5 -1 77 276.703 3 ↓
Lo Low (pH 4.5-6) 1.16 5.4 -22.4 2 5 0 71 277.711 3 ↓

Analogs

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Popular Name: 5-isopropyl-N-(5-oxo-1,4-dihydroimidazol-2-yl)-1H-pyrazole-3-carboxamide 5-isopropyl-N-(5-oxo-1,4-dihydro…

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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) 0.09 -0.5 -49.42 2 7 -1 106 234.239 3 ↓
Mid Mid (pH 6-8) -0.09 1.43 -22.29 3 7 0 99 235.247 3 ↓

Analogs

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Popular Name: 1-(2-methyl-4-nitro-1H-imidazol-5-yl)piperazine 1-(2-methyl-4-nitro-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) -0.52 1.24 -12.44 2 7 0 87 212.233 2 ↓

Analogs

20759552
20759552
8877302
8877302

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Popular Name: 3-[2-[(7aR)-4,6,7,7a-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-oxo-ethyl]-4,8-dimethyl-7-(2-methylally 3-[2-[(7aR)-4,6,7,7a-tetrahydroi…

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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) 3.22 9.54 -25.72 0 7 0 84 407.47 5 ↓

Analogs

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Popular Name: (4S,8aS)-4-(3-fluorophenyl)-3-methyl-1-[(5S)-5H-purin-6-yl]-2,4,6,8a-tetrahydropyrazolo[3,4-e][1,4]t (4S,8aS)-4-(3-fluorophenyl)-3-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) 1.36 7.11 -11.98 2 8 0 94 397.439 2 ↓

Analogs

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Popular Name: (4R,8aS)-4-(4-hydroxyphenyl)-3-methyl-1-[(5S)-5H-purin-6-yl]-2,4,6,8a-tetrahydropyrazolo[3,4-e][1,4] (4R,8aS)-4-(4-hydroxyphenyl)-3-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) 0.74 4.29 -13.29 3 9 0 114 395.448 2 ↓

Analogs

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Popular Name: (4R,7aS)-4-(2-bromophenyl)-3-methyl-1-[(5S)-5H-purin-6-yl]-2,4,5,7a-tetrahydropyrazolo[3,4-b]pyridin (4R,7aS)-4-(2-bromophenyl)-3-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.74 7.42 -12.83 2 8 0 94 426.278 2 ↓

Analogs

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Popular Name: (4S,7aS)-4-(2,4-dimethoxyphenyl)-3-methyl-1-[(5S)-5H-purin-6-yl]-2,4,5,7a-tetrahydropyrazolo[3,4-b]p (4S,7aS)-4-(2,4-dimethoxyphenyl)…

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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) 1.02 5.61 -14.18 2 10 0 112 407.434 4 ↓

Analogs

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Popular Name: (4S)-N6-(2-methoxyethyl)-N2-(3-methoxyphenyl)-4H-purine-2,6-diamine (4S)-N6-(2-methoxyethyl)-N2-(3-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) 0.92 2.45 -47.22 1 8 -1 94 313.341 7 ↓
Hi High (pH 8-9.5) 0.92 2.51 -35.46 1 8 -1 94 313.341 5 ↓
Mid Mid (pH 6-8) 0.92 1.47 -109.23 0 8 -2 96 312.333 7 ↓

Analogs

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Popular Name: (4S,7aS)-4-(3-hydroxy-4-methoxy-phenyl)-3-methyl-1-[(5S)-5H-purin-6-yl]-2,4,5,7a-tetrahydropyrazolo[ (4S,7aS)-4-(3-hydroxy-4-methoxy-…

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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) 0.79 4.04 -18.76 3 10 0 123 393.407 3 ↓

Analogs

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Popular Name: (4R,7aS)-4-(3-hydroxy-4-methoxy-phenyl)-3-methyl-1-[(5S)-5H-purin-6-yl]-2,4,5,7a-tetrahydropyrazolo[ (4R,7aS)-4-(3-hydroxy-4-methoxy-…

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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) 0.79 3.79 -16.55 3 10 0 123 393.407 3 ↓

Analogs

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Popular Name: (4R,8aS)-4-(3,4-difluorophenyl)-3-methyl-1-[(5S)-5H-purin-6-yl]-2,4,6,8a-tetrahydropyrazolo[3,4-e][1 (4R,8aS)-4-(3,4-difluorophenyl)-…

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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 7.27 -13.96 2 8 0 94 415.429 2 ↓

Analogs

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Popular Name: 2-[[(4S)-2-(3-chloro-4-methoxy-anilino)-4H-purin-6-yl]amino]ethanol 2-[[(4S)-2-(3-chloro-4-methoxy-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) 0.93 2.11 -40.59 4 8 1 105 335.775 6 ↓
Hi High (pH 8-9.5) 0.93 -0.37 -103.63 1 8 -2 107 332.751 6 ↓
Hi High (pH 8-9.5) 0.93 0.61 -44.27 2 8 -1 105 333.759 6 ↓

Analogs

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Popular Name: (4S,8aR)-4-(3-hydroxy-4-methoxy-phenyl)-3-methyl-1-[(5S)-5H-purin-6-yl]-2,4,6,8a-tetrahydropyrazolo[ (4S,8aR)-4-(3-hydroxy-4-methoxy-…

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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 4.28 -16.57 3 10 0 123 425.474 3 ↓

Analogs

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Popular Name: (4R,7aR)-3-methyl-4-phenyl-1-[(5S)-5H-purin-6-yl]-2,4,5,7a-tetrahydropyrazolo[3,4-b]pyridin-6-ol (4R,7aR)-3-methyl-4-phenyl-1-[(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) 1.45 6.81 -16.11 2 8 0 94 347.382 2 ↓

Parameters Provided:

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Structural Results Found: (before additional filtering)

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