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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Aminopyridine 3-Aminopyridine

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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 0.61 -4.67 2 2 0 39 94.117 0 ↓
Mid Mid (pH 6-8) 0.35 0.89 -28.56 3 2 1 40 95.125 0 ↓

Analogs

39120794
39120794

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Popular Name: 3-amino-1-methylpyridinium 3-amino-1-methylpyridinium

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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 2.6 -26.32 2 2 1 29 109.152 0 ↓

Analogs

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Popular Name: 3,4-dimethylthiazol-3-ium 3,4-dimethylthiazol-3-ium

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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) -2.58 1.61 -26.81 0 1 1 3 114.193 0 ↓

Analogs

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Popular Name: 3,4,5-trimethylthiazol-3-ium 3,4,5-trimethylthiazol-3-ium

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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) -2.36 4.92 -25.91 0 1 1 3 128.22 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,3,4-Trimethyl-1,3-thiazol-3-ium iodide 2,3,4-Trimethyl-1,3-thiazol-3-iu…

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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) -2.36 4.73 -24.41 0 1 1 3 128.22 0 ↓

Analogs

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Popular Name: 4,5-DIAMINOPYRIMIDINE 4,5-DIAMINOPYRIMIDINE

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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 -0.55 -6.24 4 4 0 78 110.12 0 ↓
Lo Low (pH 4.5-6) -0.75 -4.42 -28.77 5 4 1 79 111.128 0 ↓

Analogs

39052193
39052193

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Popular Name: 4-Aminopyrimidine 4-Aminopyrimidine

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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 1.3 -5.6 2 3 0 52 95.105 0 ↓
Lo Low (pH 4.5-6) -0.38 -2.13 -30.79 3 3 1 53 96.113 0 ↓

Analogs

33791757
33791757

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Popular Name: 4-Pyridinemethanol 4-Pyridinemethanol

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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) -0.01 0.05 -5.97 1 2 0 33 109.128 1 ↓
Lo Low (pH 4.5-6) -0.01 0.33 -31.93 2 2 1 34 110.136 1 ↓

Analogs

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Popular Name: 2-Methylimidazole 2-Methylimidazole

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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) 0.01 2.47 -28.07 2 2 1 30 83.114 0 ↓
Mid Mid (pH 6-8) 0.01 1.98 -6.74 1 2 0 29 82.106 0 ↓

Analogs

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Popular Name: 2-Ethyl-4-methylimidazole 2-Ethyl-4-methylimidazole

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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) 0.81 3.61 -26.38 2 2 1 30 111.168 1 ↓
Ref Reference (pH 7) 0.81 3.64 -26.38 2 2 1 30 111.168 1 ↓
Mid Mid (pH 6-8) 0.81 3.2 -6.33 1 2 0 29 110.16 1 ↓

Analogs

34440901
34440901

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Popular Name: (1H-Imidazol-2-yl)-methanol (1H-Imidazol-2-yl)-methanol

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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) -0.63 -1.29 -7.25 2 3 0 49 98.105 1 ↓
Mid Mid (pH 6-8) -0.63 -0.82 -29.61 3 3 1 50 99.113 1 ↓

Analogs

6391992
6391992
4198792
4198792

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Popular Name: 2-Amino-4-methylthiazole 2-Amino-4-methylthiazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-7-E Nitric-oxide Synthase, Brain (cluster #7 Of 7), Eukaryotic Eukaryotes 10000 1.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NOS1_HUMAN P29475 Nitric-oxide Synthase, Brain, Human 10000 1.00 Binding ≤ 10μM

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 1.22 -5.3 2 2 0 39 114.173 0 ↓
Lo Low (pH 4.5-6) 0.70 1.68 -25.61 3 2 1 40 115.181 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Pyridinemethanol 3-Pyridinemethanol

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.04 0.03 -6.16 1 2 0 33 109.128 1 ↓
Lo Low (pH 4.5-6) 0.04 0.5 -31.55 2 2 1 34 110.136 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-Diaminopyrimidine 2,4-Diaminopyrimidine

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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) -0.58 0.67 -6.43 4 4 0 78 110.12 0 ↓
Mid Mid (pH 6-8) -0.58 0.99 -29.47 5 4 1 79 111.128 0 ↓
Mid Mid (pH 6-8) -0.58 -2.76 -29.21 5 4 1 79 111.128 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Benzylamine Benzylamine

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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) 1.12 2.53 -42.69 3 1 1 28 108.164 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Cyclopentylamine Cyclopentylamine

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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 1.52 -39.17 3 1 1 28 86.158 0 ↓
Hi High (pH 8-9.5) -2.33 -6.61 -47.21 5 5 1 81 175.208 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-thienylmethylamine 3-thienylmethylamine

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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 1.45 -43 3 1 1 28 114.193 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Thiophene-3-carboxamidine hydrochloride Thiophene-3-carboxamidine hydroc…

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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 1.3 -30.1 4 2 1 52 127.192 1 ↓

Analogs

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Popular Name: 2-IMINOPIPERIDINE HYDROCHLORIDE 2-IMINOPIPERIDINE HYDROCHLORIDE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-4-E Nitric-oxide Synthase, Brain (cluster #4 Of 7), Eukaryotic Eukaryotes 240 1.32 Binding ≤ 10μM
NOS2-9-E Nitric Oxide Synthase, Inducible (cluster #9 Of 9), Eukaryotic Eukaryotes 300 1.30 Binding ≤ 10μM
NOS3-1-E Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic Eukaryotes 630 1.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NOS2_HUMAN P35228 Nitric Oxide Synthase, Inducible, Human 1000 1.20 Binding ≤ 1μM
NOS1_HUMAN P29475 Nitric-oxide Synthase, Brain, Human 240 1.32 Binding ≤ 1μM
NOS3_HUMAN P29474 Nitric-oxide Synthase, Endothelial, Human 630 1.24 Binding ≤ 1μM
NOS2_HUMAN P35228 Nitric Oxide Synthase, Inducible, Human 1000 1.20 Binding ≤ 10μM
NOS1_HUMAN P29475 Nitric-oxide Synthase, Brain, Human 1100 1.19 Binding ≤ 10μM
NOS3_HUMAN P29474 Nitric-oxide Synthase, Endothelial, Human 4700 1.07 Binding ≤ 10μM

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) 0.68 1.28 -28.03 3 2 1 38 99.157 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-AMINOPYRIDINE 4-AMINOPYRIDINE

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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 1.07 -28.7 3 2 1 40 95.125 0 ↓
Hi High (pH 8-9.5) -0.28 0.59 -4.62 2 2 0 39 94.117 0 ↓

Analogs

39120797
39120797

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Popular Name: 3,4-Diaminopyridine 3,4-Diaminopyridine

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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 -0.81 -27.92 5 3 1 66 110.14 0 ↓
Hi High (pH 8-9.5) -0.24 -1.27 -5.38 4 3 0 65 109.132 0 ↓

Analogs

2582068
2582068

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Popular Name: 2-Amino-4-methylpyridine 2-Amino-4-methylpyridine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-5-E Nitric-oxide Synthase, Brain (cluster #5 Of 7), Eukaryotic Eukaryotes 40 1.29 Binding ≤ 10μM
NOS2-8-E Nitric Oxide Synthase, Inducible (cluster #8 Of 9), Eukaryotic Eukaryotes 170 1.18 Binding ≤ 10μM
NOS3-6-E Nitric Oxide Synthase, Endothelial (cluster #6 Of 7), Eukaryotic Eukaryotes 72 1.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NOS2_HUMAN P35228 Nitric Oxide Synthase, Inducible, Human 10 1.40 Binding ≤ 1μM
NOS1_HUMAN P29475 Nitric-oxide Synthase, Brain, Human 110 1.22 Binding ≤ 1μM
NOS1_RAT P29476 Nitric-oxide Synthase, Brain, Rat 40 1.29 Binding ≤ 1μM
NOS3_HUMAN P29474 Nitric-oxide Synthase, Endothelial, Human 100 1.23 Binding ≤ 1μM
NOS2_HUMAN P35228 Nitric Oxide Synthase, Inducible, Human 10 1.40 Binding ≤ 10μM
NOS1_RAT P29476 Nitric-oxide Synthase, Brain, Rat 40 1.29 Binding ≤ 10μM
NOS1_HUMAN P29475 Nitric-oxide Synthase, Brain, Human 110 1.22 Binding ≤ 10μM
NOS3_HUMAN P29474 Nitric-oxide Synthase, Endothelial, Human 100 1.23 Binding ≤ 10μM

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 2.63 -27.41 3 2 1 40 109.152 0 ↓
Hi High (pH 8-9.5) 0.92 2.15 -4.55 2 2 0 39 108.144 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,6-Diaminopyridine 2,6-Diaminopyridine

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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 0.7 -26 5 3 1 66 110.14 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Pyridinium chlorochromate Pyridinium chlorochromate

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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 2.74 -3.95 0 1 0 13 79.102 0 ↓
Lo Low (pH 4.5-6) 0.70 3.2 -29.69 1 1 1 14 80.11 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Fluorocatechol 3-Fluorocatechol

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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 -0.38 -7.32 2 2 0 40 128.102 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Imidazole Imidazole

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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 2.14 -6.64 1 2 0 29 68.079 0 ↓
Mid Mid (pH 6-8) -0.07 2.68 -31.31 2 2 1 30 69.087 0 ↓
Mid Mid (pH 6-8) -0.07 3.75 -4.16 2 2 0 30 69.087 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Benzimidazole Benzimidazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50422-3-O Entamoeba Histolytica (cluster #3 Of 5), Other Other 42 1.15 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 8 1.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50422 Z50422 Entamoeba Histolytica 42 1.15 Functional ≤ 10μM
Z50468 Z50468 Giardia Intestinalis 8 1.26 Functional ≤ 10μM

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) 1.43 4.16 -8.41 1 2 0 29 118.139 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Aniline Aniline

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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) 1.01 2.37 -2.57 2 1 0 26 93.129 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Phenol Phenol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH12-9-E Carbonic Anhydrase XII (cluster #9 Of 9), Eukaryotic Eukaryotes 9200 1.01 Binding ≤ 10μM
CAH2-5-E Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic Eukaryotes 5500 1.05 Binding ≤ 10μM
CAH3-1-E Carbonic Anhydrase III (cluster #1 Of 6), Eukaryotic Eukaryotes 2700 1.11 Binding ≤ 10μM
CAH4-8-E Carbonic Anhydrase IV (cluster #8 Of 16), Eukaryotic Eukaryotes 9500 1.00 Binding ≤ 10μM
CAH9-3-E Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic Eukaryotes 8800 1.01 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 5500 1.05 Binding ≤ 10μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 2700 1.11 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 9500 1.00 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 8800 1.01 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 9200 1.01 Binding ≤ 10μM

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) 1.46 1.63 -3.7 1 1 0 20 94.113 0 ↓

Analogs

39050376
39050376

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Popular Name: Quinoline Quinoline

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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) 1.94 4.88 -6.45 0 1 0 13 129.162 0 ↓
Lo Low (pH 4.5-6) 1.94 5.31 -29.1 1 1 1 14 130.17 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1,6-dimethylpyridin-1-ium-3-yl)amine (1,6-dimethylpyridin-1-ium-3-yl)…

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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) -2.88 -0.01 -24.91 2 2 1 29 123.179 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4,6-Triaminopyrimidine 2,4,6-Triaminopyrimidine

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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 -0.57 -6.97 6 5 0 104 125.135 0 ↓
Mid Mid (pH 6-8) -0.75 -0.26 -27.4 7 5 1 105 126.143 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-1H-imidazole-5-carbaldehyde 1-methyl-1H-imidazole-5-carbalde…

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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) -0.82 3.35 -10.72 0 3 0 35 110.116 1 ↓
Mid Mid (pH 6-8) -0.82 3.82 -37.93 1 3 1 36 111.124 1 ↓

Analogs

34467103
34467103
39255897
39255897

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Popular Name: 3-Methoxypyridine 3-Methoxypyridine

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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 2.01 -4.79 0 2 0 22 109.128 1 ↓
Lo Low (pH 4.5-6) 0.92 2.29 -31.11 1 2 1 23 110.136 1 ↓

Analogs

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Popular Name: 2,4,5-TRIMETHYL-3-OXAZOLINE 2,4,5-TRIMETHYL-3-OXAZOLINE

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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) 1.18 -0.81 -4.89 0 2 0 22 113.16 0 ↓

Analogs

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Popular Name: 1-Methyl-2-vinylpyridiniumtriflate 1-Methyl-2-vinylpyridiniumtriflate

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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) -2.59 5.55 -25.7 0 1 1 3 120.175 1 ↓

Analogs

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Popular Name: N-Methylbenzylamine N-Methylbenzylamine

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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) 1.50 4.4 -37.31 2 1 1 17 122.191 2 ↓

Analogs

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Popular Name: Cyclopentanecarboximidamide hydrochloride Cyclopentanecarboximidamide hydr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS2-9-E Nitric Oxide Synthase, Inducible (cluster #9 Of 9), Eukaryotic Eukaryotes 4400 0.94 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NOS2_HUMAN P35228 Nitric Oxide Synthase, Inducible, Human 4400 0.94 Binding ≤ 10μM

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) 1.19 1.87 -29.91 4 2 1 52 113.184 1 ↓

Analogs

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Popular Name: (1-methyl-1H-pyrrol-2-yl)methylamine (1-methyl-1H-pyrrol-2-yl)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) 0.34 1.99 -44.31 3 2 1 33 111.168 1 ↓

Analogs

21812090
21812090
32108089
32108089
36974309
36974309
37116746
37116746

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Popular Name: Indoline Indoline

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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) 1.79 3.68 -3.15 1 1 0 12 119.167 0 ↓

Analogs

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Popular Name: 2-Imino-4-methylpiperidineacetate 2-Imino-4-methylpiperidineacetate

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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 -2.38 -28.78 3 2 1 37 113.184 0 ↓

Analogs

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Popular Name: 2-Ethylimidazole 2-Ethylimidazole

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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) 0.62 2.09 -8.11 0 2 0 26 94.117 0 ↓
Mid Mid (pH 6-8) 0.59 3.08 -28.02 2 2 1 30 97.141 1 ↓
Mid Mid (pH 6-8) 0.59 2.62 -6.45 1 2 0 29 96.133 1 ↓

Analogs

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Popular Name: 4-Methylimidazole 4-Methylimidazole

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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) 0.15 3.22 -30.67 2 2 1 30 83.114 0 ↓
Ref Reference (pH 7) 0.15 3.19 -30.65 2 2 1 30 83.114 0 ↓
Mid Mid (pH 6-8) 0.15 2.7 -6.46 1 2 0 29 82.106 0 ↓

Analogs

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Popular Name: 2-Aminothiazole 2-Aminothiazole

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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) 0.48 0.61 -5.02 2 2 0 39 100.146 0 ↓
Lo Low (pH 4.5-6) 0.48 1.12 -27.14 3 2 1 40 101.154 0 ↓

Analogs

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Popular Name: 2-Amino-5-methylthiazole 2-Amino-5-methylthiazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-7-E Nitric-oxide Synthase, Brain (cluster #7 Of 7), Eukaryotic Eukaryotes 1100 1.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NOS1_HUMAN P29475 Nitric-oxide Synthase, Brain, Human 1100 1.19 Binding ≤ 10μM

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 1.58 -5.16 2 2 0 39 114.173 0 ↓
Lo Low (pH 4.5-6) 0.70 1.86 -26.53 3 2 1 40 115.181 0 ↓

Analogs

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Popular Name: 2-Amino-5-methylpyridine 2-Amino-5-methylpyridine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS2-8-E Nitric Oxide Synthase, Inducible (cluster #8 Of 9), Eukaryotic Eukaryotes 600 1.09 Binding ≤ 10μM
NOS3-6-E Nitric Oxide Synthase, Endothelial (cluster #6 Of 7), Eukaryotic Eukaryotes 3100 0.96 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NOS2_HUMAN P35228 Nitric Oxide Synthase, Inducible, Human 600 1.09 Binding ≤ 1μM
NOS2_HUMAN P35228 Nitric Oxide Synthase, Inducible, Human 600 1.09 Binding ≤ 10μM
NOS3_HUMAN P29474 Nitric-oxide Synthase, Endothelial, Human 3100 0.96 Binding ≤ 10μM

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 2.59 -27.08 3 2 1 40 109.152 0 ↓
Mid Mid (pH 6-8) 0.97 2.12 -4.46 2 2 0 39 108.144 0 ↓

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filter.purchasability = purchasable

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