Molecule Details

MAR-TRE-85681e92-22 View Submission
O=C(O)CN(CC(=O)O)CC(=O)Nc1cncnc1
Molecular Properties
SMILES:
O=C(O)CN(CC(=O)O)CC(=O)Nc1cncnc1
MW: 268.08
Fraction sp3: 0.3
HBA: 6
HBD: 3
Rotatable Bonds: 7
TPSA: 132.72
cLogP: -1.11
Covalent Warhead: ✗
Covalent Fragment: ✗

too many COOH groups (>1)

Long aliphatic chain

O=C(Cc1cccc(Cl)c1)Nc1cncnc1

JAN-GHE-5a013bed-9
0.383

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

MAR-TRE-85681e92-81
0.383

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

MAR-TRE-85681e92-61
0.364

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

MAR-TRE-85681e92-71
0.362

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

MAR-TRE-85681e92-57
0.358

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

MAR-TRE-85681e92-77
0.346

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

MAR-TRE-85681e92-73
0.345

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CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-93268d01-1
0.333

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

BEN-DND-03406596-12
0.333

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CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-4
0.333

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

BEN-DND-03406596-11
0.333

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NCC(=O)CNc1cncnc1

MAR-TRE-85681e92-93
0.321

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

MAR-TRE-85681e92-92
0.315

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O=C(Cc1cncnc1)Nc1cccnc1

SAD-SAT-24589cd1-4
0.311

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

MAR-TRE-85681e92-88
0.310

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OCC(CO)Nc1cncnc1

MAR-TRE-85681e92-83
0.300

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

MAR-TRE-85681e92-52
0.297

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

MAR-TRE-85681e92-76
0.297

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

MAR-TRE-4f781e27-49
0.292

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O=C(Cc1cncnc1)NC(=O)C1CC1

MAK-UNK-748f8b7a-14
0.288

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O=C(NCCNc1cncnc1)C1CCCCC1

MAK-UNK-f2409524-9
0.288

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

MAR-TRE-85681e92-85
0.286

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NC(=O)Cc1cncnc1

JOH-IMS-4b4cc7e6-3
0.286

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

MAR-TRE-85681e92-56
0.282

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

MAR-TRE-85681e92-70
0.281

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O=C(Nc1cncnc1)N(c1cccc(Cl)c1)c1ccc(Cl)s1

SEA-TRI-04ff6e57-1
0.280

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

MAR-TRE-85681e92-98
0.279

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

MAR-TRE-85681e92-74
0.277

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CS(=O)(=O)N(CC(=O)Nc1cccnc1)c1cc(Cl)c(Cl)cc1Cl

KEI-TRE-d5e2018a-89
0.276

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

MAR-TRE-799db12b-24
0.276

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

MAR-TRE-85681e92-65
0.276

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O=C(CCNCNc1cncnc1)C1CCCCC1

MAK-UNK-f2409524-10
0.275

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

MAK-UNK-748f8b7a-12
0.274

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

MAR-TRE-85681e92-39
0.274

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

MAR-TRE-85681e92-91
0.273

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O=C(CC(=O)Nc1cccnc1)Nc1cccnc1

MAR-TRE-67513f76-81
0.273

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

MAR-TRE-85681e92-49
0.270

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O=C(O)Cc1nnc(NC(=O)c2cncnc2)s1

MAR-TRE-e82e6c98-27
0.269

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

MAR-TRE-85681e92-37
0.269

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

MAR-TRE-85681e92-29
0.265

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.263

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CCC(=O)Nc1cccnc1

JOH-IMS-62aeb97d-5
0.263

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

MAR-TRE-85681e92-55
0.262

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O=C(NC1(C(=O)O)CCS(=O)(=O)C1)c1cncnc1

MAR-TRE-c317dd82-68
0.262

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

MAR-TRE-85681e92-46
0.261

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O=C(O)CC1SC(NC(=O)c2cncnc2)=NC1=O

MAR-TRE-be9ff7d2-20
0.261

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

MAR-TRE-87acfbcc-26
0.259

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O=C(CCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-14
0.258

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

MAR-TRE-e82e6c98-23
0.257

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O=C(CNC(=O)c1cncnc1)Nc1ccc(F)c(F)c1

MAR-TRE-c317dd82-63
0.257

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O=C(Nc1cncnc1)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-3
0.257

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O=C(Cc1cncnc1)NC1CCNCC1

MAK-UNK-748f8b7a-15
0.254

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O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.254

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

MAR-TRE-85681e92-51
0.254

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C#Cc1cccc(NC(=O)CNC(=O)c2cncnc2)c1

MAR-TRE-92684b97-89
0.253

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

MAR-TRE-85681e92-38
0.253

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

MAR-TRE-85681e92-78
0.250

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

MAR-TRE-4f781e27-43
0.250

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

MAR-TRE-85681e92-40
0.250

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

MAR-TRE-85681e92-42
0.250

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

MAR-TRE-85681e92-97
0.250

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O=C(Cc1cncnc1)Nc1cccc(CCCc2ccccc2)c1

BAR-COM-4e090d3a-11
0.250

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Cc1nnc(N(C(=O)Nc2cncnc2)c2cccc(Cl)c2)s1

SEA-TRI-f62e8c25-1
0.250

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C=CC(=O)CN(C(=O)Nc1cccc(Cl)c1)c1cncnc1

SEA-TRI-2dd971ce-1
0.247

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CC(=O)NCc1cccc(NC(=O)Cc2cncnc2)c1

RAL-MED-2de63afb-12
0.247

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O=C(Cc1cncnc1)Nc1cccc(N2CCC2)c1

SAD-SAT-24589cd1-2
0.247

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CC1(C)C(=O)NC(=O)N1CC(=O)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-7
0.246

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

MAR-TRE-92684b97-56
0.246

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

MAR-TRE-92684b97-66
0.246

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

MAR-TRE-85681e92-34
0.246

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Cn1ccn(C(=O)CN(CC(=O)O)CC(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-75
0.246

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

MAR-TRE-c317dd82-21
0.246

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

JOH-IMS-4b4cc7e6-4
0.246

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

MAR-TRE-799db12b-33
0.244

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

MAR-TRE-e82e6c98-50
0.243

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

MAR-TRE-4f781e27-12
0.243

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

MAR-TRE-e82e6c98-72
0.243

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CNC(=O)Cn1cc(NC(=O)c2cncnc2)cn1

MAR-TRE-e82e6c98-80
0.243

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CNc1cncc(NC(=O)CC2CCCCC2)c1

SID-ELM-2583a2cd-19
0.243

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O=C(CC(c1ccccc1)c1ccccc1)Nc1cccnc1

AUS-ARG-7cfdce8f-11
0.242

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

MAR-TRE-92684b97-78
0.242

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O=C(O)CN(CC(=O)O)CC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-43
0.242

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O=C(Cc1ccc(F)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-5
0.242

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

MAR-TRE-c317dd82-66
0.241

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

MAR-TRE-a9136c7b-71
0.241

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O=C(Cn1cc(NC(=O)c2cncnc2)cn1)Nc1cccnc1

MAR-TRE-c317dd82-59
0.241

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

MAR-TRE-66ac689e-37
0.240

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OCc1cncnc1

JOH-IMS-4b4cc7e6-2
0.239

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O=C(Cc1cncnc1)NC1CCCNC1

MAK-UNK-748f8b7a-7
0.239

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O=C(Cc1cncnc1)NCN1CCNCC1

MAK-UNK-748f8b7a-5
0.239

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

MAR-TRE-87acfbcc-69
0.238

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Oc1cc(CCNc2cncnc2)cc(O)c1O

MAR-TRE-85681e92-47
0.238

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O=C(O)C1CC(O)CN1c1cncnc1

MAR-TRE-85681e92-86
0.238

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CC(CNC(=O)NC1CCCCC1)NC(=O)CCNc1cncnc1

MAK-UNK-f2409524-14
0.238

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CC(=O)c1cccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)c1

MAR-TRE-4b834d9a-16
0.237

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CC(=O)c1cccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)c1

KEI-TRE-d5e2018a-7
0.237

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O=C(CC(=O)Nc1ccncc1)Nc1ccccc1

GIA-UNK-3f36037a-7
0.237

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N#Cc1ncc(NC(=O)CCl)cn1

MAK-UNK-72659d64-3
0.237

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O=C(CCl)CN(C(=O)Nc1cccc(Cl)c1)c1cncnc1

SEA-TRI-6388eba6-1
0.237

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

MAR-TRE-9d18ae8c-53
0.237

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Discussion:

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