Molecule Details

MAR-TRE-85681e92-65 View Submission
CN(c1cncnc1)C(CC(=O)O)C(=O)O
Molecular Properties
SMILES:
CN(c1cncnc1)C(CC(=O)O)C(=O)O
MW: 225.07
Fraction sp3: 0.33
HBA: 5
HBD: 2
Rotatable Bonds: 5
TPSA: 103.62
cLogP: -0.16
Covalent Warhead: ✗
Covalent Fragment: ✗

too many COOH groups (>1)

CN(c1cncnc1)C(Cc1c[nH]c2ccccc12)C(=O)O

MAR-TRE-85681e92-33
0.424

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

MAR-TRE-85681e92-41
0.418

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

MAR-TRE-85681e92-81
0.400

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CN(c1c[nH]nc1CCl)C(CC(=O)O)C(=O)O

MAR-TRE-423310b6-20
0.397

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

MAR-TRE-85681e92-77
0.388

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

MAR-TRE-85681e92-57
0.373

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

MAK-UNK-748f8b7a-12
0.351

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CCOC(=O)C(C#N)N(O)c1cncnc1

MAR-TRE-85681e92-35
0.328

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

MAR-TRE-c317dd82-21
0.317

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

MAR-TRE-85681e92-73
0.309

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Cc1ccc(S(=O)(=O)N(c2cncnc2)C(Cc2ccccc2)C(=O)O)cc1

MAR-TRE-85681e92-59
0.306

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

MAR-TRE-85681e92-92
0.302

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

JOH-IMS-4b4cc7e6-4
0.302

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CN(C)C(NC(=O)Cc1cncnc1)C1CCC1

MAK-UNK-748f8b7a-3
0.302

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CCOC(=O)C(c1csc(N)n1)N(O)c1cncnc1

MAR-TRE-85681e92-84
0.299

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

MAR-TRE-9d18ae8c-59
0.297

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CCOC(=O)CN(C(C)=O)c1cncnc1

MAR-TRE-85681e92-55
0.293

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Cc1ccc(C(CC(=O)O)NC(=O)c2cncnc2)cc1

MAR-TRE-92684b97-56
0.292

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

MAR-TRE-9d18ae8c-21
0.284

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

MAR-TRE-85681e92-71
0.283

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CN(C)c1ccc(CC(CNC(=O)c2cncnc2)C(=O)O)cc1

MAR-TRE-4f781e27-36
0.282

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O=C(O)CC(NC(=O)c1cncnc1)c1ccncc1

MAR-TRE-e82e6c98-70
0.281

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

MAR-TRE-66ac689e-18
0.279

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

MAR-TRE-85681e92-88
0.276

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

MAR-TRE-85681e92-22
0.276

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

MAR-TRE-e82e6c98-100
0.275

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

MAR-TRE-9d18ae8c-97
0.271

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

MAR-TRE-92684b97-86
0.271

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N#CC(c1ccccc1)N(O)c1cncnc1

MAR-TRE-85681e92-75
0.271

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NC(=O)Cc1cncnc1

JOH-IMS-4b4cc7e6-3
0.271

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

MAR-TRE-85681e92-70
0.270

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

MAR-TRE-4f781e27-39
0.269

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O=C(O)CN(Cc1cc(C(=O)O)ccc1O)c1cncnc1

MAR-TRE-85681e92-98
0.269

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

MAR-TRE-e82e6c98-72
0.269

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

MAR-TRE-92684b97-51
0.265

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

MAR-TRE-9d18ae8c-64
0.265

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

MAR-TRE-8190bb11-11
0.265

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

MAR-TRE-92684b97-41
0.265

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CC(C(=O)O)N(C(=O)Cc1c[nH]c2ccccc12)c1cncnc1

MAR-TRE-85681e92-68
0.263

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NC(NC(=O)Cc1cncnc1)C1CC1

MAK-UNK-748f8b7a-16
0.262

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

MAR-TRE-85681e92-39
0.262

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

MAR-TRE-85681e92-91
0.262

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

MAR-TRE-4f781e27-24
0.261

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CC(Cc1ccc(O)c(O)c1)NC(=O)c1cncnc1

MAR-TRE-8190bb11-97
0.261

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

MAR-TRE-66ac689e-41
0.261

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

MAR-TRE-a9136c7b-49
0.260

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

MAR-TRE-66ac689e-97
0.260

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

MAR-TRE-85681e92-61
0.259

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

MAR-TRE-e82e6c98-30
0.258

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CN(C)S(=O)(=O)NC(CNC(=O)c1cncnc1)C1CCCC1

MAR-TRE-4f781e27-77
0.257

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CC(C)C(C(=O)O)N(C(=O)Cc1c[nH]c2ccccc12)c1cncnc1

MAR-TRE-85681e92-53
0.256

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

MAR-TRE-c317dd82-41
0.254

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

MAR-TRE-85681e92-85
0.254

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

MAR-TRE-85681e92-29
0.254

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

MAR-TRE-799db12b-94
0.254

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CN(C)C(=O)NCCc1ccc(NC(=O)c2cncnc2)cc1

MAR-TRE-8190bb11-69
0.254

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

MAR-TRE-66ac689e-80
0.254

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Cc1ccc(S(=O)(=O)N(c2cncnc2)C(Cc2ccccc2)C(=O)CCl)cc1

MAR-TRE-85681e92-66
0.253

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.250

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CC(NC(=O)Cc1cncnc1)NC1COCC1O

MAK-UNK-748f8b7a-10
0.250

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

MAR-TRE-85681e92-46
0.250

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OCc1cncnc1

JOH-IMS-4b4cc7e6-2
0.250

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

MAR-TRE-8190bb11-48
0.250

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CC(Sc1nc(CC(=O)O)cs1)C(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-66
0.247

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O=C(O)CC(NC(=O)c1cncnc1)c1ccc2c(c1)OCO2

MAR-TRE-a9136c7b-71
0.247

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

MAR-TRE-be9ff7d2-93
0.247

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

MAR-TRE-799db12b-50
0.247

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CC(NC(=O)c1cncnc1)c1cccc(S(=O)(=O)N(C)C)c1

MAR-TRE-66ac689e-22
0.247

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

MAR-TRE-a9136c7b-55
0.247

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

MAR-TRE-92684b97-80
0.246

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

MAR-TRE-a9136c7b-66
0.246

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CN(c1ccc(CNC(=O)c2cncnc2)cc1)S(C)(=O)=O

MAR-TRE-799db12b-35
0.246

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Cn1nccc1C(NC(=O)c1cncnc1)c1ccnn1C

MAR-TRE-be9ff7d2-47
0.246

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

MAR-TRE-85681e92-74
0.246

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CC(=O)N(CC(=O)O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-69
0.246

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ON(Cc1ccncc1)c1cncnc1

MAR-TRE-85681e92-79
0.246

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O=C(O)CN(CC(=O)O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-26
0.246

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CCC(C)C(C(=O)O)N(C(=O)Cc1c[nH]c2ccccc12)c1cncnc1

MAR-TRE-85681e92-69
0.244

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O=C(NC(C(=O)O)C1=CCC2CC2C1)c1cncnc1

MAR-TRE-9d18ae8c-88
0.243

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

MAR-TRE-e82e6c98-20
0.243

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

MAR-TRE-66ac689e-3
0.243

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COC(=O)CC(C)(NC(=O)c1cncnc1)c1ccncc1

MAR-TRE-e82e6c98-9
0.243

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O=C(NC(C(=O)O)c1c(Cl)cccc1Cl)c1cncnc1

MAR-TRE-799db12b-95
0.242

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

MAR-TRE-85681e92-51
0.242

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O=C(NC(C(=O)O)c1ccccc1Cl)c1cncnc1

MAR-TRE-8190bb11-91
0.242

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

MAR-TRE-92684b97-91
0.240

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

MAR-TRE-4f781e27-56
0.240

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

MAR-TRE-85681e92-78
0.239

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

MAR-TRE-92684b97-71
0.239

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

MAR-TRE-85681e92-42
0.239

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

MAR-TRE-66ac689e-95
0.239

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

MAR-TRE-85681e92-37
0.239

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CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-93268d01-1
0.238

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

BEN-DND-03406596-12
0.238

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

BEN-DND-03406596-11
0.238

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

MAR-TRE-85681e92-49
0.238

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CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-4
0.238

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

MAR-TRE-87acfbcc-79
0.237

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CC(=O)N(CCc1c[nH]c2ccc(O)cc12)c1cncnc1

MAR-TRE-85681e92-10
0.237

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COC(=O)CC(NC(=O)c1cncnc1)c1ccc(F)cc1F

MAR-TRE-a9136c7b-46
0.237

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Discussion:

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