Molecule Details

MAK-UNK-f2409524-9 View Submission
O=C(NCCNc1cncnc1)C1CCCCC1
Molecular Properties
SMILES:
O=C(NCCNc1cncnc1)C1CCCCC1
MW: 248.33
Fraction sp3: 0.62
HBA: 4
HBD: 2
Rotatable Bonds: 5
TPSA: 66.91
cLogP: 1.585
Covalent Warhead: ✗
Covalent Fragment: ✗

Aliphatic long chain

O=C(NCCc1ccncc1)NC1CCCCC1

AAR-POS-d2a4d1df-12

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Nc1cncnc1

AAR-POS-d2a4d1df-18

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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O=C(CCNCNc1cncnc1)C1CCCCC1

MAK-UNK-f2409524-10
0.492

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

MAK-UNK-f2409524-14
0.430

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C/C(=C/CCNc1cncnc1)NC1CCCCC1

MAK-UNK-f2409524-13
0.394

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O=C(NCc1cccc(NC(=O)C2CCCCC2)c1)c1cncnc1

MAR-TRE-9d18ae8c-16
0.349

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NCC(=O)CNc1cncnc1

MAR-TRE-85681e92-93
0.339

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

MAR-TRE-85681e92-61
0.333

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O=C(NCCCNC(=O)C1CCCCC1)c1ccc2c(c1)CCCC2

AAR-UNI-c25c2f1e-95
0.321

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Oc1cc(CCNc2cncnc2)cc(O)c1O

MAR-TRE-85681e92-47
0.318

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O=C(NCCCNC(=O)C1CCCCC1)N[C@@H]1CCCC[C@H]1CO

AAR-UNI-c25c2f1e-88
0.312

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O=C(NCc1cccc(NC(=O)C2CCCC2)c1)c1cncnc1

MAR-TRE-9d18ae8c-34
0.310

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

MAK-UNK-748f8b7a-14
0.308

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O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CCc2ccccc21

AAR-UNI-c25c2f1e-4
0.306

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O=C(N/N=C/c1c[nH]cn1)C1CCCCC1

ROD-LAS-d5538ff9-3
0.306

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CC(C)(NC(=O)c1cncnc1)C(=O)NCC1CCCCC1

MAR-TRE-92684b97-83
0.299

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

MAR-TRE-85681e92-76
0.296

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

MAR-TRE-e82e6c98-76
0.293

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

MAR-TRE-85681e92-22
0.288

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

MAR-TRE-85681e92-88
0.288

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Nc1ccc(NC(=O)c2ccc(CNC(=O)C3CCCC3)cc2)cn1

MAR-TRE-f6f5f473-77
0.286

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

MAR-TRE-85681e92-57
0.286

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

MAR-TRE-85681e92-85
0.286

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O=C(NCC1(F)CCC(C(=O)O)CC1)c1cncnc1

MAR-TRE-92684b97-52
0.284

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CCCN/C=C/NC(=O)N(CNC(=O)C1CCCCC1)Cc1cc(C)on1

ALI-DIA-59c2fdb0-9
0.283

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O=C(NC(=O)C1CCOC1C1CCNCC1)c1cncnc1

MAR-TRE-c317dd82-9
0.282

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COC(=O)C1CCC(F)(CNC(=O)c2cncnc2)C1

MAR-TRE-4f781e27-22
0.282

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

MAR-TRE-85681e92-70
0.282

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O=C(Nc1ccc(CNC(=O)C2CCC2)cc1)Nc1cccnc1

WIL-UNI-5578df48-17
0.280

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CN(CCCNC(=O)NC1CCCCC1)Cc1cncnc1

MAK-UNK-f2409524-3
0.280

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Cc1cc(CN(CNC(=O)C2CCCCC2)C(=O)N/C=C/CC(C)C)no1

ALI-DIA-59c2fdb0-7
0.278

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CCC/C=C/NC(=O)N(CNC(=O)C1CCCCC1)Cc1cc(C)on1

ALI-DIA-59c2fdb0-8
0.278

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

MAR-TRE-85681e92-73
0.277

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O=C(NC1CCCCC1NC(=O)C1CCCCC1)c1ccncc1

GIA-UNK-d2defdc3-1
0.276

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OCC(CO)Nc1cncnc1

MAR-TRE-85681e92-83
0.276

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CCO/C=C/NC(=O)N(CNC(=O)C1CCCCC1)Cc1cc(C)on1

ALI-DIA-59c2fdb0-6
0.275

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

MAR-TRE-85681e92-91
0.274

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CN(C)c1cncc(NC(=O)CC2CCCCC2)c1

SID-ELM-2583a2cd-15
0.273

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O=C(NCCC1OCC(c2cncnc2)C(O)C1O)NC1CCCCC1

MAK-UNK-f2409524-4
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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Nc1cncc(NC(=O)CC2CCCCC2)c1

SID-ELM-2583a2cd-16
0.270

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

MAR-TRE-85681e92-92
0.270

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C=CCN[C@H]1C[C@@H]1NC(=O)N(CNC(=O)C1CCCCC1)Cc1cc(C)on1

ALI-DIA-59c2fdb0-5
0.268

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O=C(CCc1cncnc1)NC(CNC(=O)C1CC1)c1ccccc1

BAR-COM-4e090d3a-67
0.267

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O=C(NCc1nnc2n1CCCCC2)c1cncnc1

MAR-TRE-4f781e27-65
0.265

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CNc1cncc(NC(=O)CC2CCCCC2)c1

SID-ELM-2583a2cd-19
0.263

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O=C(NCc1cccc(NC(=O)C2CCCCC2)c1)NC1CCCCC1

AAR-UNI-c25c2f1e-3
0.262

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CC(CO)(NC1CC1)C(=O)Cc1cncnc1

MAK-UNK-748f8b7a-2
0.260

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

MAR-TRE-85681e92-74
0.260

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O=C(NCC1CCCCC1)c1cccnc1

SAN-PRS-52b81272-1
0.260

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NC(=O)C1CNCC1C(=O)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-94
0.260

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CP(C)(=O)C1CCCCC1NC(=O)c1cncnc1

MAR-TRE-92684b97-57
0.260

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

ANT-DIA-045cfdc4-3
0.259

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O=C1NC(=O)C2(CCCC2CNC(=O)c2cncnc2)N1

MAR-TRE-4f781e27-76
0.259

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Cc1cc(NCCNC(=O)c2cncnc2)n2ncnc2n1

MAR-TRE-c317dd82-26
0.259

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O=C1CCCCC(c2n[nH]c(CNC(=O)c3cncnc3)n2)N1

MAR-TRE-8190bb11-9
0.258

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

MAR-TRE-85681e92-51
0.257

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9
0.257

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O=C(CC1CCCCC1)Nc1cccnc1

FRA-FAC-9ed5a63a-1
0.257

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O=C(CC1CCCCC1)Nc1cccnc1

AAR-POS-d2a4d1df-13
0.257

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NC[C@@H]1CCC[C@@H]1C(=O)NCCC(=O)Nc1cccnc1

MAR-TRE-74c6519b-81
0.256

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CCc1cnc2[nH]cc(CCNC(=O)C3CCOCC3)c2c1

ROM-UNK-ef52a3c9-3
0.256

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O=C(NCCc1ccncc1)NC1CCCCC1

AAR-POS-d2a4d1df-12
0.253

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O=C(Nc1cccnc1)[C@@H](O)C1CCCCC1

MED-UNK-e6e8ef8a-7
0.253

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O=C(NS(=O)(=O)CC1CCCNC1)c1cncnc1

MAR-TRE-4f781e27-64
0.253

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

MAR-TRE-e82e6c98-22
0.253

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O=C(NCC1CCC2(CCCOC2)O1)c1cncnc1

MAR-TRE-c317dd82-4
0.253

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O=C(NCc1cc(C2OCCO2)ccc1F)c1cncnc1

MAR-TRE-799db12b-7
0.250

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CN1CCn2c(CNC(=O)c3cncnc3)nnc2C1=O

MAR-TRE-be9ff7d2-92
0.250

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O=C(NCC(=O)N1CCCC1c1nc2ccccc2[nH]1)C1CCCC1

RED-RED-10c9212c-55
0.247

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COCc1nc2c(NC(=O)C3CCCCC3)cccn2n1

MAR-TRE-04c86cea-82
0.247

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CC(NC(=O)c1cncnc1)c1nc(C2CCCCC2)no1

MAR-TRE-92684b97-36
0.247

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Cn1nccc1C1OCCC1CNC(=O)c1cncnc1

MAR-TRE-e82e6c98-10
0.247

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CC1OCC2(CCC(CNC(=O)c3cncnc3)O2)C1C

MAR-TRE-e82e6c98-40
0.247

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O=C(NC(=O)C1CCCN(C(=O)C2CCNCC2)C1)c1cncnc1

MAR-TRE-a9136c7b-44
0.247

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N[C@H]1CCC[C@H](C(=O)NCC(=O)Nc2cccnc2)C1

MAR-TRE-b77b7921-97
0.247

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O=C(CC1NC(=O)N(C2CCCCC2)C1=O)Nc1cccnc1

KEI-TRE-d5e2018a-77
0.244

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O=C(C[C@@H]1NC(=O)N(C2CCCCC2)C1=O)Nc1cccnc1

MAR-TRE-b77b7921-53
0.244

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O=C(NCC1CCC2(CCOC2)O1)c1cncnc1

MAR-TRE-c317dd82-40
0.244

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COC(=O)C(CC1CCCO1)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-34
0.244

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O=C(NC(COC1CCOCC1)C(=O)O)c1cncnc1

MAR-TRE-e82e6c98-79
0.244

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O=C(NC(c1cccnc1)C1CCCCC1)c1cncnc1

MAR-TRE-9d18ae8c-57
0.244

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

MAR-TRE-be9ff7d2-41
0.244

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O=C(Nc1cccnc1)NC1CCCCC1

ALE-HEI-f28a35b5-8
0.243

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O=C(Cc1cncnc1)NCN1CCNCC1

MAK-UNK-748f8b7a-5
0.243

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O=C(NC(=O)C1CCC(C(=O)O)O1)c1cncnc1

MAR-TRE-be9ff7d2-74
0.243

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O=C(Cc1cncnc1)NC1CCCNC1

MAK-UNK-748f8b7a-7
0.243

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O=C(Cc1cccc(Cl)c1)Nc1cncnc1

JAN-GHE-5a013bed-9
0.243

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CCCCNC(=O)C1CCN(c2ccc(NC(=O)[C@@H]3CCCO3)cn2)CC1

MAR-TRE-d0525fbf-87
0.242

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O=C(CCc1cnn[nH]1)NC(CNC(=O)C1CCC1)c1ccccc1

BAR-COM-4e090d3a-25
0.242

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Cn1cncc1C1C(CNC(=O)c2cncnc2)CCCN1C1CC1

MAR-TRE-a9136c7b-83
0.242

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O=C(NS(=O)(=O)c1ccc(NC(=O)C2CCNCC2)cc1)c1cncnc1

MAR-TRE-a9136c7b-99
0.241

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O=C(CNC(=O)[C@@H]1CCCCN1)Nc1cccnc1

MAR-TRE-3e4e6814-62
0.241

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CC(C)(C)NC(=O)CN1CCC(CNC(=O)c2cncnc2)CC1

MAR-TRE-c317dd82-6
0.241

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O=C(CC1CCCCC1)Nc1cncc2[nH]ncc12

SID-ELM-2583a2cd-12
0.241

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O=C(Cc1cncnc1)NCCOC1CNC1

MAK-UNK-748f8b7a-4
0.240

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

MAK-UNK-748f8b7a-3
0.240

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CN1CCC(C(=O)NC2CCCCC2NC(=O)C2CCCCC2)CC1

GIA-UNK-d2defdc3-3
0.239

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O=C(Cc1cncnc1)NC1CCNCC1

MAK-UNK-748f8b7a-15
0.239

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NC(NC(=O)Cc1cncnc1)C1CC1

MAK-UNK-748f8b7a-16
0.239

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

MAR-TRE-85681e92-39
0.239

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

MAR-TRE-85681e92-71
0.239

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Discussion:

Contributor: Maksym Voznyy - Thu, 02 Apr 2020 05:07:15 +0000