Molecule Details

COC(=O)C(Cc1coc2ccccc12)NC(=O)c1cncnc1
Check Availability on Manifold
Molecular Properties
SMILES:
COC(=O)C(Cc1coc2ccccc12)NC(=O)c1cncnc1
MW: 325.11
Fraction sp3: 0.18
HBA: 6
HBD: 1
Rotatable Bonds: 5
TPSA: 94.32
cLogP: 1.74
Covalent Warhead:
Covalent Fragment:

Ester

O=C(NC(Cc1coc2ccccc12)C(=O)O)c1cncnc1

MAR-TRE-92684b97-5
0.754

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COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cncnc1

MAR-TRE-4f781e27-69
0.582

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CC(NC(=O)c1cncnc1)c1coc2ccccc12

MAR-TRE-8190bb11-98
0.500

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COC(=O)C(Cc1c[nH]c2cccc(F)c12)NC(=O)c1cncnc1

MAR-TRE-a9136c7b-22
0.494

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COC(=O)C(Cc1c[nH]c2cc(F)ccc12)NC(=O)c1cncnc1

MAR-TRE-799db12b-12
0.488

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COC(=O)C(Cc1c[nH]c2ccc(Br)cc12)NC(=O)c1cncnc1

MAR-TRE-4f781e27-26
0.488

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COC(=O)C(Cc1c[nH]c2ccc(OC)cc12)NC(=O)c1cncnc1

MAR-TRE-c317dd82-38
0.483

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Cc1cccc2c(CC(NC(=O)c3cncnc3)C(=O)O)coc12

MAR-TRE-92684b97-8
0.482

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COC(=O)C(Cc1c[nH]c2cccc(Br)c12)NC(=O)c1cncnc1

MAR-TRE-4f781e27-5
0.477

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COC(=O)C(Cc1cccc(OC)c1)NC(=O)c1cncnc1

MAR-TRE-8190bb11-70
0.476

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COC(=O)C(CC1OCCO1)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-71
0.430

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COC(=O)C(CC1CCCO1)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-34
0.427

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COC(=O)C(NC(=O)c1cncnc1)c1cccc2ccccc12

MAR-TRE-9d18ae8c-17
0.424

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CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cncnc1

MAR-TRE-4f781e27-6
0.416

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O=C(NS(=O)(=O)c1coc2ccccc12)c1cncnc1

MAR-TRE-4f781e27-54
0.415

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O=C(NC(Cc1cc2ccccc2o1)C(=O)O)c1cncnc1

MAR-TRE-4f781e27-93
0.402

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O=C(NC(Cc1ccnc(Br)c1Br)C(=O)O)c1cncnc1

MAR-TRE-66ac689e-48
0.393

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Cc1cccc2c(CC(NC(=O)c3cncnc3)C(=O)O)c[nH]c12

MAR-TRE-92684b97-97
0.389

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COc1cccc(CC(NC(=O)c2cncnc2)C(=O)O)c1

MAR-TRE-4f781e27-56
0.384

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COC(=O)CC(NC(=O)c1cncnc1)c1cccc2ccccc12

MAR-TRE-92684b97-68
0.382

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COC(=O)C(C)NC(=O)C(C)NC(=O)c1cncnc1

MAR-TRE-c317dd82-48
0.377

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COc1cc(CC(NC(=O)c2cncnc2)C(=O)O)ccc1O

MAR-TRE-66ac689e-87
0.375

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Cc1c(CC(NC(=O)c2cncnc2)C(=O)O)cnn1C

MAR-TRE-e82e6c98-100
0.373

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COC(=O)C(NC(=O)c1cncnc1)c1ccccc1I

MAR-TRE-4f781e27-40
0.373

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COC(=O)C(NC(=O)c1cncnc1)c1ccccc1Br

MAR-TRE-4f781e27-86
0.373

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O=C(NC(CC(O)c1ccccc1)C(=O)O)c1cncnc1

MAR-TRE-8190bb11-48
0.370

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CCOC(=O)C(NC(=O)c1cncnc1)c1c[nH]c2ccccc12

MAR-TRE-66ac689e-52
0.363

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COc1cccc(C(NC(=O)c2cncnc2)c2cccc(OC)c2)c1

MAR-TRE-92684b97-77
0.361

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O=C(NC(Cc1cc(I)c(O)c(I)c1)C(=O)O)c1cncnc1

MAR-TRE-4f781e27-24
0.361

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O=C(NC(C(=O)O)c1cccc2ccccc12)c1cncnc1

MAR-TRE-9d18ae8c-8
0.360

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CC(NC(=O)c1cncnc1)c1coc2c(F)cccc12

MAR-TRE-66ac689e-77
0.360

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O=C(NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1cncnc1

MAR-TRE-be9ff7d2-10
0.359

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COC(=O)C(NC(=O)CNC(=O)c1cncnc1)C(C)C

MAR-TRE-e82e6c98-77
0.358

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O=C(NCc1coc2ccc(F)cc12)c1cncnc1

MAR-TRE-e82e6c98-91
0.356

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COc1cccc(C(NC(=O)c2cncnc2)c2cccnc2)c1

MAR-TRE-4f781e27-20
0.356

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O=C(NC(Cc1c[nH]c2cccc(Br)c12)C(=O)O)c1cncnc1

MAR-TRE-4f781e27-94
0.355

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O=C(NC(CCc1ccncc1)C(=O)O)c1cncnc1

MAR-TRE-4f781e27-39
0.354

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COC(=O)C(NC(=O)c1cncnc1)c1cccc(I)c1

MAR-TRE-4f781e27-14
0.353

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COC(=O)C(NC(=O)c1cncnc1)c1ccc(C(C)(C)C)cc1

MAR-TRE-9d18ae8c-85
0.349

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CNC(=O)CC(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-8190bb11-11
0.349

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O=C(NC(CCc1ccc(F)cc1)C(=O)O)c1cncnc1

MAR-TRE-92684b97-41
0.349

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O=C(NC(C(=O)O)C(O)Cc1ccccc1)c1cncnc1

MAR-TRE-92684b97-51
0.349

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O=C(NC(Cc1nccc(O)n1)C(=O)O)c1cncnc1

MAR-TRE-be9ff7d2-84
0.349

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CC(NC(=O)c1cncnc1)C(=O)NCc1ccco1

MAR-TRE-be9ff7d2-68
0.349

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O=C(NC(Cc1ccnc(Br)c1)C(=O)O)c1cncnc1

MAR-TRE-66ac689e-81
0.349

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COC(=O)C(NC(=O)c1cncnc1)c1cccc(Br)c1

MAR-TRE-4f781e27-45
0.349

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COC(=O)C(NC(=O)c1cncnc1)c1ccc2ccccc2c1

MAR-TRE-9d18ae8c-60
0.348

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O=C(NC(CCO)c1cccc2ccccc12)c1cncnc1

MAR-TRE-9d18ae8c-94
0.348

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COc1cccc(CC(NC(=O)c2cncnc2)C2CC2)c1

MAR-TRE-9d18ae8c-86
0.348

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Cn1nccc1C(NC(=O)c1cncnc1)C(=O)O

MAR-TRE-e82e6c98-30
0.346

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O=C(NC(Cc1ccc(Cl)cn1)C(=O)O)c1cncnc1

MAR-TRE-e82e6c98-20
0.345

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O=C(NC(COC1CCOCC1)C(=O)O)c1cncnc1

MAR-TRE-e82e6c98-79
0.345

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CCOC(=O)C(NC(=O)c1cncnc1)c1cccc(O)c1

MAR-TRE-66ac689e-84
0.345

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O=C(NC(Cc1cc(Cl)cnc1Cl)C(=O)O)c1cncnc1

MAR-TRE-be9ff7d2-61
0.345

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O=C(NCc1c(Cl)oc2ccccc12)c1cncnc1

MAR-TRE-4f781e27-100
0.345

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O=C(NC(Cc1c[nH]c2cccnc12)C(=O)O)c1cncnc1

MAR-TRE-be9ff7d2-9
0.344

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CCC(NC(=O)c1cncnc1)C(=O)N1CCOCC1

MAR-TRE-be9ff7d2-16
0.341

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COc1cccc(C(CC(=O)O)NC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-97
0.341

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Cn1nccc1C(NC(=O)c1cncnc1)C(=O)OC(C)(C)C

MAR-TRE-be9ff7d2-97
0.341

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COC(=O)C(NC(=O)c1cncnc1)c1ccc(OC)c(Cl)c1

MAR-TRE-a9136c7b-70
0.341

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COc1cc(CNC(=O)c2cncnc2)c2ccccc2n1

MAR-TRE-4f781e27-83
0.341

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O=C(NC(Cc1ccc2c(c1)OCO2)C(=O)O)c1cncnc1

MAR-TRE-8190bb11-17
0.341

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COc1cccc(C(NC(=O)c2cncnc2)c2ccccn2)c1

MAR-TRE-92684b97-12
0.340

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Cn1nccc1C(NC(=O)c1cncnc1)c1ccnn1C

MAR-TRE-be9ff7d2-47
0.338

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COc1ccc(C(CO)NC(=O)c2cncnc2)cc1

MAR-TRE-66ac689e-57
0.337

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COc1cccc(C(NC(=O)c2cncnc2)C(=O)O)c1

MAR-TRE-66ac689e-93
0.337

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COc1ccc(C(NC(=O)c2cncnc2)c2ccco2)cc1

MAR-TRE-799db12b-31
0.337

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O=C(NC(Cc1cnc2ccccc2c1)C(=O)O)c1cncnc1

MAR-TRE-92684b97-98
0.337

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COc1ccc2ccccc2c1CNC(=O)c1cncnc1

MAR-TRE-92684b97-96
0.333

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COCC(NC(=O)c1cncnc1)c1cc2ccccc2s1

MAR-TRE-92684b97-93
0.333

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COC(=O)C(NC(=O)c1cncnc1)c1ccc(Cl)cc1Cl

MAR-TRE-a9136c7b-91
0.333

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COC(=O)c1cccc(C(NC(=O)c2cncnc2)C(=O)O)c1

MAR-TRE-8190bb11-10
0.333

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COc1cccc(CC(NC(=O)c2cncnc2)c2cccc(OC)c2)c1

MAR-TRE-9d18ae8c-19
0.330

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COc1cccc(CC(NC(=O)c2cncnc2)c2ccccc2)c1

MAR-TRE-9d18ae8c-24
0.330

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O=C(NC(Cc1ccc2oc(=O)[nH]c2c1)C(=O)O)c1cncnc1

MAR-TRE-8190bb11-23
0.330

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COC(=O)CC(NC(=O)c1cncnc1)c1ccnc(Cl)c1

MAR-TRE-e82e6c98-46
0.330

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O=C(NC(Cc1c[nH]c2nccnc12)C(=O)O)c1cncnc1

MAR-TRE-be9ff7d2-21
0.330

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COc1ccccc1C(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-9d18ae8c-99
0.330

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O=C(NC(Cn1ccc(=O)[nH]c1=O)C(=O)O)c1cncnc1

MAR-TRE-be9ff7d2-93
0.330

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COC(=O)C(NC(=O)c1cncnc1)c1ccc(O)c(Br)c1

MAR-TRE-66ac689e-71
0.330

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COc1ccc(C(CC(=O)O)NC(=O)c2cncnc2)cc1

MAR-TRE-66ac689e-18
0.329

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CC(CCc1cccnc1)NC(=O)c1cncnc1

MAR-TRE-4f781e27-29
0.329

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Cn1ccnc1CC(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-8190bb11-93
0.326

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Cc1cccc(C(NC(=O)c2cncnc2)c2ccccn2)c1

MAR-TRE-9d18ae8c-22
0.326

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COc1ccc(C(CC(=O)O)NC(=O)c2cncnc2)cc1OC

MAR-TRE-a9136c7b-49
0.326

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O=C(NC(C(=O)O)c1c[nH]c2ccccc12)c1cncnc1

MAR-TRE-8190bb11-25
0.326

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COc1ccc(C(CCO)NC(=O)c2cncnc2)cc1

MAR-TRE-799db12b-47
0.326

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COC(=O)CC(NC(=O)c1cncnc1)c1ccc(F)cc1

MAR-TRE-66ac689e-95
0.326

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COC(=O)CC(NC(=O)c1cncnc1)c1ccc(C)cc1

MAR-TRE-92684b97-71
0.326

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COc1ccc(CNC(=O)CNC(=O)c2cncnc2)cc1

MAR-TRE-799db12b-84
0.326

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COC(=O)CC(NC(=O)c1cncnc1)c1ccc2ccccc2c1

MAR-TRE-92684b97-2
0.323

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COC(=O)C(CNC(=O)c1cncnc1)Cc1ccc(O)c(F)c1

MAR-TRE-8190bb11-76
0.323

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COC(=O)CC(NC(=O)c1cncnc1)c1ccc(C(C)(C)C)cc1

MAR-TRE-9d18ae8c-40
0.322

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COc1ccc(C(CN(C)C)NC(=O)c2cncnc2)cc1

MAR-TRE-799db12b-94
0.322

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COC(=O)CC(NC(=O)c1cncnc1)c1cc(Cl)cc(Cl)c1

MAR-TRE-c317dd82-94
0.322

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COC(=O)CC(NC(=O)c1cncnc1)c1ccc(OC)cc1

MAR-TRE-799db12b-46
0.322

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COCCC(NC(=O)c1cncnc1)c1ccc(Cl)cc1

MAR-TRE-66ac689e-79
0.322

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COC(=O)CC(NC(=O)c1cncnc1)c1ccc(Cl)cc1

MAR-TRE-66ac689e-80
0.322

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COc1ccc(C(C)NC(=O)c2cncnc2)cc1Cn1cccn1

MAR-TRE-a9136c7b-13
0.320

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COc1ccccc1C(NC(=O)c1cncnc1)c1noc(C)n1

MAR-TRE-799db12b-85
0.319

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Discussion: