Molecule Details

MAR-TRE-9d18ae8c-69 View Submission
Nc1ccccc1Cc1ccccc1NC(=O)c1cncnc1
Molecular Properties
SMILES:
Nc1ccccc1Cc1ccccc1NC(=O)c1cncnc1
MW: 304.13
Fraction sp3: 0.06
HBA: 4
HBD: 2
Rotatable Bonds: 4
TPSA: 80.9
cLogP: 2.9
Covalent Warhead: ✗
Covalent Fragment: ✗

aniline

aniline

analine

O=C(Nc1ccccc1Cc1ccc(O)cc1)c1cncnc1

MAR-TRE-9d18ae8c-14
0.603

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O=C(Nc1ccccc1Cc1cccnc1)c1cncnc1

MAR-TRE-9d18ae8c-35
0.594

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CC(C)NCc1ccccc1NC(=O)c1cncnc1

MAR-TRE-799db12b-74
0.559

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CS(=O)(=O)NCc1ccccc1NC(=O)c1cncnc1

MAR-TRE-66ac689e-30
0.551

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O=C(Nc1ccccc1CN1CCNC1=O)c1cncnc1

MAR-TRE-66ac689e-40
0.514

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O=C(Nc1ccccc1CN1C(=O)CNC1=O)c1cncnc1

MAR-TRE-66ac689e-24
0.507

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C#CCNC(=O)c1ccccc1NC(=O)c1cncnc1

MAR-TRE-8190bb11-51
0.413

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O=C(Nc1ccccc1C(=O)NCc1ccco1)c1cncnc1

MAR-TRE-799db12b-60
0.412

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

MAR-TRE-799db12b-20
0.403

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CCC(C)NC(=O)c1ccccc1NC(=O)c1cncnc1

MAR-TRE-799db12b-63
0.403

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O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1cncnc1

MAR-TRE-4f781e27-34
0.378

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Cc1ccc(CNC(=O)c2ccccc2NC(=O)c2cncnc2)cc1

MAR-TRE-9d18ae8c-83
0.378

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O=C(Nc1ccccc1Sc1nc2ccccc2[nH]1)c1cncnc1

MAR-TRE-9d18ae8c-12
0.356

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Cc1ccncc1NC(=O)Cc1ccccc1N

ANN-UNI-98d2bf15-1
0.351

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Cc1ccncc1NC(=O)Cc1ccccc1N

JOH-UNI-abfda500-6
0.351

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O=C(CNC(=O)c1cncnc1)Nc1ccccc1Br

MAR-TRE-4f781e27-19
0.346

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O=C(CCl)Nc1ccccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-66ac689e-50
0.346

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O=C(Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2)c1cncnc1

MAR-TRE-92684b97-22
0.344

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O=C(Nc1cccc(F)c1-c1nc[nH]n1)c1cncnc1

MAR-TRE-a9136c7b-34
0.341

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COC(=O)Cc1cc2c(cc1NC(=O)c1cncnc1)OCCO2

MAR-TRE-c317dd82-90
0.337

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COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2cncnc2)cc1

MAR-TRE-92684b97-25
0.337

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

MAR-TRE-be9ff7d2-68
0.333

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

MAR-TRE-4f781e27-49
0.333

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O=C(NCc1ccccc1Cn1cccn1)c1cncnc1

MAR-TRE-8190bb11-81
0.333

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O=C(NCc1ccccc1Cn1cncn1)c1cncnc1

MAR-TRE-8190bb11-82
0.333

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O=C(O)Cc1ccccc1CS(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-9d18ae8c-73
0.333

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CNC(=O)CNC(=O)c1cccc(NC(=O)c2cncnc2)c1

MAR-TRE-799db12b-39
0.329

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O=C(CSc1ccccc1NC(=O)CCl)NC(=O)c1cncnc1

MAR-TRE-4f781e27-57
0.326

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O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1cncnc1

MAR-TRE-799db12b-93
0.326

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CCc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cncnc1

MAR-TRE-4f781e27-67
0.322

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O=C(NCc1ccccc1CN1CCC(O)C1)c1cncnc1

MAR-TRE-799db12b-89
0.321

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

MAR-TRE-4f781e27-12
0.321

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O=C(NCc1ccccc1CN1CCCC1=O)c1cncnc1

MAR-TRE-66ac689e-29
0.318

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Cc1ncccc1NC(=O)C(C)NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-6
0.317

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COC(=O)CCc1ccccc1CNC(=O)c1cncnc1

MAR-TRE-92684b97-54
0.317

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COCCOCc1ccc(NC(=O)c2cncnc2)cc1

MAR-TRE-66ac689e-88
0.316

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COC(=O)Cc1nnc(NC(=O)c2cncnc2)[nH]1

MAR-TRE-be9ff7d2-36
0.312

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

MAR-TRE-e82e6c98-27
0.312

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COc1cccc(Cn2nccc2NC(=O)c2cncnc2)c1OC

MAR-TRE-a9136c7b-10
0.311

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CS(=O)(=O)c1nnc(NC(=O)c2cncnc2)[nH]1

MAR-TRE-be9ff7d2-56
0.311

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COC(=O)C(C)NC(=O)c1ccc(F)cc1NC(=O)c1cncnc1

MAR-TRE-a9136c7b-12
0.310

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

MAR-TRE-799db12b-86
0.310

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O=C(Nc1cccc(Cc2nn[nH]n2)c1)c1cncnc1

MAR-TRE-92684b97-55
0.310

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

MAR-TRE-4f781e27-40
0.309

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

MAR-TRE-c317dd82-48
0.307

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O=C(NS(=O)(=O)c1ccccc1NC(=O)C1CC1)c1cncnc1

MAR-TRE-9d18ae8c-70
0.306

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O=C(Nc1ccc(CC(=O)N2CCOCC2)cc1)c1cncnc1

MAR-TRE-8190bb11-7
0.306

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O=C1NC(=O)C(Cc2ccc(NC(=O)c3cncnc3)cc2)N1

MAR-TRE-4f781e27-31
0.305

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

MAR-TRE-9d18ae8c-48
0.305

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

MAR-TRE-e82e6c98-80
0.304

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

MAR-TRE-4f781e27-27
0.303

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O=C(NC1(CO)Cc2ccccc2C1)c1cncnc1

MAR-TRE-9d18ae8c-61
0.303

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O=C(Nc1cccc(S(=O)(=O)Nc2ncccn2)c1)c1cncnc1

MAR-TRE-66ac689e-76
0.302

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COCc1ncc(C(=O)O)c(NC(=O)c2cncnc2)n1

MAR-TRE-be9ff7d2-15
0.301

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Cc1c(Cl)cccc1NC(=O)CNC(=O)c1cncnc1

MAR-TRE-a9136c7b-28
0.301

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O=C1NC(=O)C(c2ccc(NC(=O)c3cncnc3)cc2)N1

MAR-TRE-8190bb11-65
0.300

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

MAR-TRE-4f781e27-69
0.300

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

MAR-TRE-8190bb11-11
0.300

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N#Cc1cc(C(=O)Nc2ccccc2)c(NC(=O)c2cncnc2)nc1SCC(=O)O

MAR-TRE-4f781e27-98
0.299

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

MAR-TRE-8190bb11-4
0.299

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O=C(NCc1cccc(NC(=O)c2ccccc2)c1)c1cncnc1

MAR-TRE-9d18ae8c-18
0.299

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

MAR-TRE-e82e6c98-70
0.299

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

MAR-TRE-66ac689e-84
0.298

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O=C(Nc1ccc(Cc2nnc3ncccn23)cc1)c1cncnc1

MAR-TRE-4f781e27-1
0.297

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O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cncnc1

MAR-TRE-799db12b-34
0.295

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O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)c1cncnc1

MAR-TRE-a9136c7b-65
0.295

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

MAR-TRE-66ac689e-47
0.295

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O=C(NC(c1ccncc1)c1ccc(F)cc1)c1cncnc1

MAR-TRE-66ac689e-58
0.295

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

MAR-TRE-66ac689e-8
0.294

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O=C(NCc1csc(CNC(=O)c2ccccc2)n1)c1cncnc1

MAR-TRE-8190bb11-40
0.294

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

MAR-TRE-4f781e27-86
0.293

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

MAR-TRE-92684b97-76
0.293

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O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1cncnc1

MAR-TRE-799db12b-25
0.292

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Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cncnc1

MAR-TRE-8190bb11-100
0.292

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

MAR-TRE-92684b97-27
0.291

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

MAR-TRE-92684b97-66
0.291

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

MAR-TRE-4f781e27-85
0.291

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

MAR-TRE-799db12b-16
0.291

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CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccccc2Cc2ccccc2)n1

LON-WEI-ff7b210a-4
0.290

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O=C(NC1(C(=O)O)Cc2ccccc2C1)c1cncnc1

MAR-TRE-9d18ae8c-39
0.289

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

MAR-TRE-92684b97-78
0.289

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

MAR-TRE-8190bb11-69
0.289

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CC(=O)NCCNS(=O)(=O)c1cccc(NC(=O)c2cncnc2)c1

MAR-TRE-799db12b-37
0.289

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O=C(O)CCCn1cnc2c(NC(=O)c3cncnc3)ncnc21

MAR-TRE-c317dd82-52
0.289

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

MAR-TRE-be9ff7d2-20
0.287

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CS(=O)(=O)c1ccnc(NC(=O)c2cncnc2)c1

MAR-TRE-e82e6c98-74
0.287

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

MAR-TRE-4f781e27-39
0.287

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

MAR-TRE-8190bb11-48
0.287

View
O=C(Nc1cccc(CN2C(=O)CNC2=O)c1)c1cncnc1

MAR-TRE-66ac689e-31
0.287

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

MAR-TRE-9d18ae8c-60
0.287

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

MAR-TRE-799db12b-64
0.286

View
O=C(NC(CCO)c1cccc(F)c1)c1cncnc1

MAR-TRE-66ac689e-68
0.286

View
O=C(Nc1ccc(CN2C(=O)CNC2=O)cc1)c1cncnc1

MAR-TRE-66ac689e-51
0.286

View
O=C(Nc1ccc(CN2C(=O)CCCC2=O)cc1)c1cncnc1

MAR-TRE-9d18ae8c-58
0.286

View
O=C(NCc1c(O)ccc2ccccc12)c1cncnc1

MAR-TRE-9d18ae8c-74
0.286

View
O=C(NCc1ccccc1CN1CCCC1CO)c1cncnc1

MAR-TRE-799db12b-65
0.286

View
O=C(NCc1cccc(NC(=O)c2ccncc2)c1)c1cncnc1

MAR-TRE-799db12b-2
0.284

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

MAR-TRE-9d18ae8c-17
0.284

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

MAR-TRE-8190bb11-70
0.284

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

MAR-TRE-799db12b-59
0.284

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Wed, 22 Jul 2020 21:26:49 +0000