Molecule Details

O=C(NCCc1c[nH]c2c(C(=O)O)cccc12)c1cncnc1
Check Availability on Manifold
Molecular Properties
SMILES:
O=C(NCCc1c[nH]c2c(C(=O)O)cccc12)c1cncnc1
MW: 310.11
Fraction sp3: 0.12
HBA: 4
HBD: 3
Rotatable Bonds: 5
TPSA: 107.97
cLogP: 1.63
Covalent Warhead:
Covalent Fragment:

O=C(NCCc1c[nH]c2c(F)cc(Cl)cc12)c1cncnc1

MAR-TRE-be9ff7d2-39
0.525

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O=C(NCCc1c[nH]c2ccc(Br)cc12)c1cncnc1

MAR-TRE-92684b97-67
0.500

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O=C(NCCc1c[nH]c2cc(F)c(Cl)cc12)c1cncnc1

MAR-TRE-e82e6c98-51
0.482

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COc1ccc2[nH]cc(CCNC(=O)c3cncnc3)c2c1

MAR-TRE-be9ff7d2-73
0.476

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Cc1cnc2[nH]cc(CCNC(=O)c3cncnc3)c2c1

MAR-TRE-4f781e27-81
0.469

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Cc1cc2c(CCNC(=O)c3cncnc3)c[nH]c2cc1F

MAR-TRE-4f781e27-82
0.464

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Cc1nc(CCNC(=O)c2cncnc2)sc1C(=O)O

MAR-TRE-e82e6c98-75
0.395

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

MAR-TRE-92684b97-97
0.393

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O=C(NCCCN1C(=O)c2ccccc2C1=O)c1cncnc1

MAR-TRE-8190bb11-96
0.388

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CC(=O)NCCc1c[nH]c2ccc(NC(=O)c3cncnc3)cc12

MAR-TRE-c317dd82-56
0.374

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

MAR-TRE-4f781e27-96
0.365

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CC(=O)NCCc1c[nH]c2c(CNC(=O)CCl)cccc12

DUN-NEW-f8ce3686-21
0.360

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O=C(O)c1ccc(F)c(CNC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-42
0.358

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CCc1cnc2[nH]cc(CCNC(=O)c3ccccc3)c2c1

ROM-UNK-ef52a3c9-4
0.352

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CC(=O)NCCc1c[nH]c2c(C(=O)O)cc(F)cc12

MAK-UNK-be5ffcbc-9
0.349

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O=C(NCCn1cc(C(=O)O)c(=O)[nH]c1=O)c1cncnc1

MAR-TRE-be9ff7d2-32
0.349

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O=C(NCCc1nnc2c(=O)n(C3CC3)ccn12)c1cncnc1

MAR-TRE-e82e6c98-85
0.348

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O=C(O)Cc1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-92684b97-78
0.346

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O=C(Cc1ccc(F)cc1)NCCNC(=O)c1cncnc1

MAR-TRE-4f781e27-85
0.346

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COc1cc(CCNC(=O)c2cncnc2)ccc1F

MAR-TRE-8190bb11-95
0.345

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CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cccc12

ELE-IMP-dfb36048-2
0.345

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CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cccc12

DUN-NEW-f8ce3686-10
0.345

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CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cccc12

CAL-AMP-9edebd8f-1
0.345

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COc1cc(CNC(=O)c2cncnc2)c2ccccc2n1

MAR-TRE-4f781e27-83
0.344

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CN1C(=O)C(=O)N(CCCNC(=O)c2cncnc2)C1=O

MAR-TRE-e82e6c98-26
0.341

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O=C(O)c1ccc(-c2cccc(CNC(=O)c3cncnc3)c2)cc1

MAR-TRE-9d18ae8c-6
0.341

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O=C(NCCN1C(=O)c2ccccc2S1(=O)=O)c1cncnc1

MAR-TRE-8190bb11-30
0.341

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O=C(NCCn1c(=O)[nH]c2ccccc2c1=O)c1cncnc1

MAR-TRE-66ac689e-91
0.341

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O=C(CNC(=O)c1cncnc1)Nc1ccccc1

MAR-TRE-4f781e27-49
0.338

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O=C(O)CCCc1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-9d18ae8c-89
0.337

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COc1cc(Br)cc(CCNC(=O)c2cncnc2)c1

MAR-TRE-4f781e27-16
0.337

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Cc1nc(CCCNC(=O)c2cncnc2)sc1C(=O)O

MAR-TRE-e82e6c98-29
0.337

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COc1cc(C)nc(CCNC(=O)c2cncnc2)n1

MAR-TRE-be9ff7d2-40
0.337

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O=C(NCCC1C(=O)Nc2ccccc21)c1cncnc1

MAR-TRE-92684b97-37
0.337

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CC(=O)NCCc1c[nH]c2c(CN3CCN(C(C)=O)CC3)cccc12

PAT-UNK-b2d83456-4
0.337

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O=C(NS(=O)(=O)c1ccc(Sc2ccccc2C(=O)O)cc1)c1cncnc1

MAR-TRE-9d18ae8c-5
0.337

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CC(=O)NCCc1c[nH]c2c(N3CCCC3C(N)=O)cccc12

TAM-UNI-c140e31a-16
0.337

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C=CC(=O)N1CCN(Cc2cccc3c(CCNC(=O)c4ccc[nH]4)c[nH]c23)CC1

JAN-GHE-6413aaf8-1
0.330

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CC(=O)NCCc1c[nH]c2c(CN3CCC(O)CC3)cccc12

DUN-NEW-f8ce3686-11
0.330

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O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1cncnc1

MAR-TRE-9d18ae8c-91
0.330

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

MAR-TRE-4f781e27-94
0.330

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O=C(NCc1ccccc1S(=O)(=O)N1CCCC1)c1cncnc1

MAR-TRE-66ac689e-47
0.330

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O=C(NCCc1nc2cc(F)ccc2[nH]1)c1cncnc1

MAR-TRE-be9ff7d2-37
0.330

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O=C(NCc1cc(O)ccc1Cl)c1cncnc1

MAR-TRE-be9ff7d2-90
0.329

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O=C(NCCN1CCS(=O)(=O)CC1)c1cncnc1

MAR-TRE-e82e6c98-47
0.329

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O=C(NCCN1CCc2c(Cl)cccc2C1=O)c1cncnc1

MAR-TRE-8190bb11-64
0.326

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O=C(NS(=O)(=O)c1c[nH]c2c(Br)cccc12)c1cncnc1

MAR-TRE-4f781e27-30
0.326

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O=C(NCc1cc(=O)[nH]c2ccccc12)c1cncnc1

MAR-TRE-92684b97-53
0.326

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O=C(NCC(Cc1cccc(F)c1)C(=O)O)c1cncnc1

MAR-TRE-92684b97-91
0.326

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O=C(NCCCn1ccc(=O)[nH]c1=O)c1cncnc1

MAR-TRE-c317dd82-92
0.326

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O=C(NCc1ccccc1CN1CCCC1=O)c1cncnc1

MAR-TRE-66ac689e-29
0.322

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COC(=O)CCc1ccccc1CNC(=O)c1cncnc1

MAR-TRE-92684b97-54
0.322

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O=C(NCc1ccccc1Cn1cncn1)c1cncnc1

MAR-TRE-8190bb11-82
0.322

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C=CC(=O)NC1CN(Cc2cccc3c(CCNC(=O)c4ccc[nH]4)c[nH]c23)C1

JAN-GHE-6413aaf8-3
0.321

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O=C(NCc1cccc(NC(=O)N2CCCC2)c1)c1cncnc1

MAR-TRE-799db12b-14
0.319

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O=C1COc2cccc(CNC(=O)c3cncnc3)c2N1

MAR-TRE-799db12b-59
0.319

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O=C(NCc1cccc(-c2ccccn2)c1)c1cncnc1

MAR-TRE-9d18ae8c-46
0.319

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Cc1c(CNC(=O)c2cncnc2)oc2ccc(C(=O)O)cc12

MAR-TRE-92684b97-64
0.319

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O=C(NCCCN1C(=O)NC2(CCCC2)C1=O)c1cncnc1

MAR-TRE-8190bb11-33
0.318

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Cc1ncsc1CCCNC(=O)c1cncnc1

MAR-TRE-66ac689e-59
0.318

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CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cccc12

DUN-NEW-f8ce3686-24
0.316

View
C=CC(=O)N1CCN(Cc2cccc3c(CCNC(C)=O)c[nH]c23)CC1

JAN-GHE-6413aaf8-5
0.316

View
O=C(NCc1ccnn1CCc1ccccc1)c1cncnc1

MAR-TRE-4f781e27-48
0.315

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O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-52
0.315

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Cc1cc(NCCNC(=O)c2cncnc2)n2ncnc2n1

MAR-TRE-c317dd82-26
0.315

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CC(=O)NCCc1c[nH]c2c(C(CCc3ccccc3)N3CCN(C(=O)CCl)CC3)cccc12

PAU-WEI-b9b69149-7
0.315

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COc1cccc(C2(CNC(=O)c3cncnc3)CC2)c1

MAR-TRE-92684b97-14
0.315

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CCCC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-53
0.315

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O=C(NCCC1(O)C(=O)Nc2ccccc21)c1cncnc1

MAR-TRE-66ac689e-35
0.315

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O=C(NCC(Cc1cccc(O)c1)C(=O)O)c1cncnc1

MAR-TRE-92684b97-47
0.315

View
O=C(Nc1ccccc1)Nc1cncc(C(=O)NCCc2c[nH]c3ccc(F)cc23)c1

MAK-UNK-37f1d6fa-3
0.314

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O=C(CNC(=O)c1cncnc1)Nc1cccc(Br)c1

MAR-TRE-4f781e27-43
0.314

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O=C(NCCN1CC(C(=O)O)CC1=O)c1cncnc1

MAR-TRE-e82e6c98-22
0.314

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O=C(CNC(=O)c1cncnc1)NCc1ccncc1

MAR-TRE-e82e6c98-54
0.313

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CC1(c2cccc(CNC(=O)c3cncnc3)c2)NC(=O)NC1=O

MAR-TRE-66ac689e-1
0.312

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O=C(NCc1ccccc1CN1CCC(O)C1)c1cncnc1

MAR-TRE-799db12b-89
0.311

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O=C(NC(Cc1ncc[nH]1)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-6
0.311

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COC(=O)CCc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-92684b97-82
0.311

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CC(C)C(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-16
0.311

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O=C(NCc1ccc(CN2CCCC2=O)cc1)c1cncnc1

MAR-TRE-66ac689e-21
0.311

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O=C(NCCCN1C(=O)NC2(CCCCC2)C1=O)c1cncnc1

MAR-TRE-4f781e27-7
0.311

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O=C(NCC1CCn2ncc(C(=O)O)c2C1)c1cncnc1

MAR-TRE-be9ff7d2-14
0.311

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Cc1sc(C)c(C(=O)O)c1CNC(=O)c1cncnc1

MAR-TRE-92684b97-74
0.310

View
CS(=O)(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cccc12

ELE-IMP-dfb36048-5
0.309

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O=C(NCc1cccc(N2CCCC2=O)c1)c1cncnc1

MAR-TRE-799db12b-69
0.309

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CC(=O)NCCc1c[nH]c2c(C(c3ccccc3)N3CCN(C(=O)CCl)CC3)cccc12

MED-COV-4280ac29-21
0.308

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CN1CCn2ncc(CNC(=O)c3cncnc3)c2C1=O

MAR-TRE-e82e6c98-5
0.308

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O=C(NCc1nnc(CCc2ccccc2)o1)c1cncnc1

MAR-TRE-9d18ae8c-81
0.308

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O=C(NCc1c(O)ccc2ccccc12)c1cncnc1

MAR-TRE-9d18ae8c-74
0.307

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CC(=O)NCCNC(=O)c1ccccc1NC(=O)c1cncnc1

MAR-TRE-799db12b-20
0.307

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CC(C)n1cc(CNC(=O)c2cncnc2)c(=O)[nH]c1=O

MAR-TRE-e82e6c98-12
0.307

View
O=C(NCc1ccccc1Cn1cccn1)c1cncnc1

MAR-TRE-8190bb11-81
0.307

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O=C(CCCNC(=O)c1cncnc1)Nc1ccc(Cl)cc1

MAR-TRE-e82e6c98-50
0.307

View
O=C(NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl)c1cncnc1

MAR-TRE-a9136c7b-40
0.306

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COc1cc(NCCNC(=O)c2cncnc2)cc(OC)c1

MAR-TRE-e82e6c98-76
0.306

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O=C1NC(=O)C(CCCNC(=O)c2cncnc2)N1

MAR-TRE-be9ff7d2-41
0.306

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O=C(O)Cc1csc(CNC(=O)c2cncnc2)n1

MAR-TRE-e82e6c98-23
0.306

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C=CC(=O)N1CC(NCc2cccc3c(CCNC(=O)c4ccc[nH]4)c[nH]c23)C1

JAN-GHE-6413aaf8-2
0.306

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O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1cncnc1

MAR-TRE-799db12b-64
0.305

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O=C(NCc1cccc(NC(=O)c2ccccn2)c1)c1cncnc1

MAR-TRE-92684b97-6
0.305

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Discussion: