Molecule Details

MAR-TRE-85681e92-92 View Submission
CC(O)C(Nc1cncnc1)C(=O)O
Molecular Properties
SMILES:
CC(O)C(Nc1cncnc1)C(=O)O
MW: 197.08
Fraction sp3: 0.38
HBA: 5
HBD: 3
Rotatable Bonds: 4
TPSA: 95.34
cLogP: -0.28
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(O)C(Nc1cncnc1)C(O)c1ccccc1

MAR-TRE-85681e92-49
0.531

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O=C(O)CC(Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-57
0.489

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O=C(O)C(Nc1cncnc1)C(O)c1ccc(O)c(O)c1

MAR-TRE-85681e92-34
0.473

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NC(=O)CC(Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-73
0.468

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NC(=O)NCC(Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-88
0.449

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CC(O)C(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-38
0.431

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OCC(CO)Nc1cncnc1

MAR-TRE-85681e92-83
0.429

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O=C(O)C(Nc1cncnc1)c1ccc(O)cc1

MAR-TRE-85681e92-39
0.423

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COc1ccc(CC(Nc2cncnc2)C(=O)O)cc1

MAR-TRE-85681e92-91
0.411

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O=C(O)C(Cc1ccc(O)cc1)Nc1cncnc1

MAR-TRE-85681e92-70
0.400

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Nc1ccc(CC(Nc2cncnc2)C(=O)O)cc1

MAR-TRE-85681e92-74
0.393

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CC(O)C(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-49
0.389

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O=C(O)C(Cc1cc(O)c(O)cc1O)Nc1cncnc1

MAR-TRE-85681e92-29
0.373

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NC(=O)NC(NC(=O)Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-71
0.370

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O=C(O)C(Cc1ccc(O)c(O)c1)Nc1cncnc1

MAR-TRE-85681e92-46
0.367

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CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-93268d01-1
0.364

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C[C@H](C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-11
0.364

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C[C@@H](C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-12
0.364

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CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-4
0.364

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COC(=O)C(Cc1ccc(O)cc1)Nc1cncnc1

MAR-TRE-85681e92-51
0.362

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CCOC(=O)CC(Nc1cncnc1)C(C#N)C#N

MAR-TRE-85681e92-37
0.356

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O=C(O)C(Cc1ccc(O)c(F)c1)Nc1cncnc1

MAR-TRE-85681e92-40
0.349

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O=C(O)C(Cc1ccc(O)c(I)c1)Nc1cncnc1

MAR-TRE-85681e92-78
0.349

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Nc1cc(CC(Nc2cncnc2)C(=O)O)ccc1O

MAR-TRE-85681e92-42
0.349

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Cc1ccc2[nH]cc(CC(Nc3cncnc3)C(=O)O)c2c1

MAR-TRE-85681e92-38
0.343

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NC(CCC(O)CNc1cncnc1)C(=O)O

MAR-TRE-85681e92-85
0.333

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COc1ccc2[nH]cc(CC(Nc3cncnc3)C(=O)O)c2c1

MAR-TRE-85681e92-20
0.333

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O=C(O)C(Cc1c[nH]c2ccc(O)cc12)Nc1cncnc1

MAR-TRE-85681e92-45
0.329

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CC(NS(=O)(=O)c1ccc(C(=O)NC(=O)c2cncnc2)cc1)C(=O)O

MAR-TRE-66ac689e-15
0.328

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NCC(=O)CNc1cncnc1

MAR-TRE-85681e92-93
0.327

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O=C(O)C(Cc1c[nH]c2cc(F)ccc12)Nc1cncnc1

MAR-TRE-85681e92-64
0.324

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O=C(O)C(Cc1c[nH]c2ccc(F)cc12)Nc1cncnc1

MAR-TRE-85681e92-60
0.324

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CC(C(C#N)C(N)=O)C(C#N)C(=O)Nc1cncnc1

MAR-TRE-85681e92-52
0.322

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CC(C)C(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-54
0.321

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CC(O)C(NC(=O)Cc1cncnc1)N(C)C

MAK-UNK-748f8b7a-12
0.321

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O=C(O)CNC(=O)CNc1cncnc1

MAR-TRE-85681e92-61
0.321

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O=C(O)CN(CC(=O)O)CC(=O)Nc1cncnc1

MAR-TRE-85681e92-22
0.315

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CCC(C)C(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-47
0.310

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CC(C)C(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-36
0.309

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

MAR-TRE-e82e6c98-77
0.306

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CN(c1cncnc1)C(CC(=O)O)C(=O)O

MAR-TRE-85681e92-65
0.302

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

MAR-TRE-e82e6c98-72
0.302

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CC1(C)CC(C(=O)Nc2cncnc2)C(C)(C)N1O

MAR-TRE-85681e92-76
0.300

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CC(=O)N(CC(=O)O)c1cncnc1

MAR-TRE-85681e92-77
0.300

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COc1ccc(C(C)NC(=O)c2cncnc2)cc1C(=O)O

MAR-TRE-799db12b-32
0.299

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

MAR-TRE-92684b97-51
0.297

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COC(=O)C(Nc1cnc(CCl)[nH]1)C(=O)OC

MAR-TRE-87acfbcc-12
0.291

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

MAR-TRE-e82e6c98-30
0.290

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

MAR-TRE-c317dd82-21
0.288

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

MAR-TRE-92684b97-50
0.286

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CCCC(C(=O)Nc1cncnc1)c1ccc(O)c(O)c1

MAR-TRE-85681e92-56
0.284

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CCC(C)C(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-83
0.283

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

MAR-TRE-c317dd82-48
0.283

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COc1ccc(C(NC(=O)c2cncnc2)C(=O)O)cc1F

MAR-TRE-799db12b-79
0.279

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Cn1nccc1C(NC(=O)c1cncnc1)c1ccnn1C

MAR-TRE-be9ff7d2-47
0.279

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O=C(O)CN(CC(=O)O)c1cncnc1

MAR-TRE-85681e92-81
0.277

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COc1ccc(F)cc1C(NC(=O)c1cncnc1)C(=O)O

MAR-TRE-be9ff7d2-86
0.275

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COc1ccc(S(=O)(=O)NC(=O)c2cncnc2)cc1C(=O)O

MAR-TRE-799db12b-5
0.275

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COC(=O)C1(NC(=O)c2cncnc2)CCS(=O)(=O)CC1

MAR-TRE-e82e6c98-41
0.274

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CC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-79
0.273

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OCC(O)C(O)C(O)C(O)CNc1cncnc1

MAR-TRE-85681e92-97
0.273

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

MAR-TRE-8190bb11-54
0.273

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COc1cc(Br)c(S(=O)(=O)NC(=O)c2cncnc2)cc1OC

MAR-TRE-a9136c7b-92
0.273

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O=C(NC(C(=O)O)c1cccc(Cl)c1Cl)c1cncnc1

MAR-TRE-799db12b-23
0.273

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COc1ccc(OC)c(C(O)C(C)NC(=O)c2cncnc2)c1

MAR-TRE-be9ff7d2-64
0.271

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CC1(C)CCC(NC(=O)c2cncnc2)(C(=O)O)CC1

MAR-TRE-9d18ae8c-96
0.271

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CSCCC(C(=O)O)N(C(C)=O)c1cncnc1

MAR-TRE-85681e92-41
0.271

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O=C(NCCNc1cncnc1)C1CCCCC1

MAK-UNK-f2409524-9
0.270

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

MAR-TRE-8190bb11-5
0.270

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CC(C)c1ccc(C(CC(=O)O)NC(=O)c2cncnc2)cc1

MAR-TRE-9d18ae8c-59
0.270

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COC(=O)C1(NC(=O)c2cncnc2)Cc2ccccc2C1

MAR-TRE-9d18ae8c-72
0.270

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CCC1CCC(NC(=O)c2cncnc2)(C(=O)O)CC1

MAR-TRE-9d18ae8c-76
0.270

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CC[C@H](c1cncnc1)[C@H](O)N(C)C

JOH-IMS-4b4cc7e6-4
0.269

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.269

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

MAR-TRE-4f781e27-86
0.269

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

MAR-TRE-e82e6c98-100
0.269

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O=C(CCC(C(=O)O)N1C(=O)c2ccccc2C1=O)NC(=O)c1cncnc1

MAR-TRE-66ac689e-9
0.268

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COc1ccc(OC)c(C(O)CNC(=O)c2cncnc2)c1

MAR-TRE-e82e6c98-14
0.268

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O=C(NC(C(=O)O)c1cc(O)cc(O)c1)c1cncnc1

MAR-TRE-c317dd82-41
0.267

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CC(C)CC(NC(=O)c1cncnc1)c1nnn[nH]1

MAR-TRE-92684b97-87
0.266

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

MAR-TRE-c317dd82-96
0.266

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

MAR-TRE-66ac689e-93
0.265

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CC(C(=O)O)c1ccccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-9d18ae8c-25
0.265

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

MAR-TRE-92684b97-35
0.262

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

MAR-TRE-4f781e27-32
0.262

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COc1cc(OC)cc(C(O)CNC(=O)c2cncnc2)c1

MAR-TRE-be9ff7d2-49
0.262

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

MAR-TRE-8190bb11-48
0.262

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

MAR-TRE-4f781e27-39
0.262

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CC(c1ccccc1)C(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-35
0.262

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CC(NC(=O)Cc1cncnc1)NC1COCC1O

MAK-UNK-748f8b7a-10
0.262

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NC(=O)Cc1cncnc1

JOH-IMS-4b4cc7e6-3
0.261

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

MAR-TRE-8190bb11-10
0.261

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

MAR-TRE-66ac689e-81
0.261

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COC(=O)C1CCC(=O)N1c1cncnc1

MAR-TRE-85681e92-58
0.258

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O=C(Cc1cccc(Cl)c1)Nc1cncnc1

JAN-GHE-5a013bed-9
0.258

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O=C(NS(=O)(=O)c1ccc(Br)c(C(=O)O)c1)c1cncnc1

MAR-TRE-4f781e27-87
0.258

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Cc1cc(C(NC(=O)c2cncnc2)C(=O)O)ccc1Cl

MAR-TRE-92684b97-80
0.258

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COCCOCc1ccc(NC(=O)c2cncnc2)cc1

MAR-TRE-66ac689e-88
0.258

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

MAR-TRE-e82e6c98-76
0.258

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Cc1cccc(C(NC(=O)c2cncnc2)C(=O)O)c1C

MAR-TRE-9d18ae8c-64
0.258

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Wed, 24 Jun 2020 12:31:31 +0000