Molecule Details

HAR-NEW-ca1d46ce-2 View Submission
O=C(Nc1cccc(O)c1)Nc1cnccc1CC1CCNC(=O)N1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nc1cccc(O)c1)Nc1cnccc1CC1CCNC(=O)N1
MW: 341.371
Fraction sp3: 0.24
HBA: 4
HBD: 5
Rotatable Bonds: 4
TPSA: 115.38
cLogP: 2.0452
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(NCCc1ccncc1)NC1CCCCC1

AAR-POS-d2a4d1df-12

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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C=CC(=O)COc1cccc(NC(=O)Nc2cnccc2CC2CCNC(=O)N2)c1

HAR-NEW-ca1d46ce-1
0.667

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N#Cc1cccc(NC(=O)Nc2cnccc2CCNC(=O)NC2CCCCC2)c1

DAR-DIA-03336633-4
0.360

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O=C(Nc1cccc(Cl)c1)Nc1cnccc1CCNC(=O)NC1CCCCC1

DAR-DIA-03336633-3
0.358

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O=C(Nc1ccccc1)Nc1cnccc1Cc1ccccc1

WIL-UNI-5578df48-11
0.352

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Cc1ccncc1NC(=O)Nc1cccc(C2(F)CC2)c1

DAR-DIA-0cde14eb-7
0.344

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NC(=O)CCCc1cncc(NC(=O)Nc2cccc(O)c2)c1

JAN-LUN-8953ce76-4
0.344

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NC(=O)CCCc1cncc(NC(=O)Nc2cccc(O)c2)c1

JAN-LUN-3e0f9c09-2
0.344

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O=C(O)CCCc1cncc(NC(=O)Nc2cccc(O)c2)c1

JAN-LUN-3e0f9c09-4
0.333

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O=C(O)CCCc1cncc(NC(=O)Nc2cccc(O)c2)c1

JAN-LUN-8953ce76-1
0.333

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O=C(O)CCCc1cncc(NC(=O)Nc2cccc(O)c2)c1

JAN-LUN-8953ce76-7
0.333

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O=C(Nc1ccccc1)Nc1cnccc1CCNC(=O)NC1CCCCC1

DAR-DIA-03336633-1
0.330

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O=C(Nc1ccccc1)Nc1cnccc1CCNC(=O)NC1CCCCC1

HAN-NEW-5f56c3bc-3
0.330

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Cc1ccncc1NC(=O)Nc1cccc(C2(I)CC2)c1

DAR-DIA-0cde14eb-8
0.330

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Cc1ccncc1NC(=O)Nc1cccc(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-6
0.330

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Cc1ccncc1NC(=O)Nc1cccc(C#N)c1

TRY-UNI-714a760b-24
0.330

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Cc1ccncc1NC(=O)Nc1cccc(Cl)c1

TRY-UNI-714a760b-12
0.330

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Cc1ccncc1NC(=O)Nc1cccc(Cl)c1

JAG-UCB-cedd89ab-8
0.330

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O=C(O)CC1=CC2C(NC(=O)Nc3cccc(O)c3)=CNC2N=C1

JAN-LUN-8953ce76-3
0.327

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O=C(O)CC1=CC2C(NC(=O)Nc3cccc(O)c3)=CNC2N=C1

JAN-LUN-3e0f9c09-6
0.327

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O=C(Cc1cncnc1)Nc1cccc(CC2CNC(=O)N2)c1

RAL-MED-2de63afb-13
0.323

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Cc1ccncc1NC(=O)Nc1cccc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-9
0.323

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Cc1ccncc1NC(=O)Nc1cccc(C2(C)CC2)c1

DAR-DIA-0cde14eb-5
0.320

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O=C(Nc1cccnc1)Nc1cccc(Cc2ccccc2O)c1

WIL-UNI-5578df48-26
0.320

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O=C(O)CCC1=CC=NC2NC=C(NC(=O)Nc3cccc(O)c3)C12

JAN-LUN-3e0f9c09-7
0.318

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O=C(O)CCC1=CC=NC2NC=C(NC(=O)Nc3cccc(O)c3)C12

JAN-LUN-8953ce76-5
0.318

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N#Cc1ccc(NCc2ccncc2NC(=O)Nc2ccccc2)nc1

MAK-UNK-30aad1f1-4
0.314

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O=C(Nc1ccccc1)Nc1cnccc1CCNC(=O)N1CCCCC1

DAR-DIA-03336633-11
0.311

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O=C(O)CCC1=CC2C(NC(=O)Nc3cccc(O)c3)=CNC2N=C1

JAN-LUN-8953ce76-2
0.311

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O=C(O)CCC1=CC2C(NC(=O)Nc3cccc(O)c3)=CNC2N=C1

JAN-LUN-3e0f9c09-5
0.311

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Cc1ncc(CCc2cccc(NC(=O)Nc3cccnc3)c2)[nH]1

BAR-COM-21d20d65-5
0.307

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Cc1ccncc1NC(=O)Nc1ccccc1

TRY-UNI-714a760b-4
0.307

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Cc1ccncc1NC(=O)Nc1ccccc1

ALE-HEI-f28a35b5-1
0.307

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NC1=[SH]C(Cc2cccc(NC(=O)Nc3cccnc3)c2)C(=O)N1

WIL-UNI-5578df48-29
0.305

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O=C(Nc1cccnc1)Nc1cccc2c1C2

SAD-SAT-cefd50cc-1
0.301

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C[C@]1(CCc2cccc(NC(=O)Nc3cccnc3)c2)NC[C@@H]1O

BAR-COM-21d20d65-2
0.301

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CCNc1ncc(C#N)cc1NC(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-1
0.300

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O=C(Cc1cccnc1)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-1
0.300

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NC1=NC(Cc2cccc(NC(=O)Nc3cccnc3)c2)C(=O)N1

WIL-UNI-5578df48-27
0.298

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CC1CC=C(Cc2cccc(NC(=O)Nc3cccnc3)c2)CC1

WIL-UNI-5578df48-25
0.298

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Cc1ccncc1NC(=O)Cc1cccc(O)c1

ALP-POS-95b75b4d-2
0.298

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O=C(Nc1cnccc1CO)C(O)C1CCCCC1

CHA-KIN-ceadbd93-3
0.298

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Cc1ccncc1NC(=O)c1cccc(NC(=O)Nc2cccnc2)c1

MAK-UNK-129dcd6f-9
0.297

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N#Cc1cccc(NC(=O)Nc2cccnc2)c1

ANN-UNI-26382800-4
0.293

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N#Cc1cccc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-1
0.293

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N#Cc1cccc(NC(=O)Nc2cccnc2)c1

DAR-DIA-23aa0b97-5
0.293

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N#Cc1cccc(NC(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-2
0.293

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O=C(Nc1cccnc1)Nc1cccc(CN2CCCC(O)C2)c1

WIL-UNI-5578df48-30
0.292

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

WAR-XCH-eb7b662f-7
0.292

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JOR-UNI-2fc98d0b-7
0.292

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

DAR-DIA-23aa0b97-14
0.292

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JAN-GHE-83b26c96-19
0.292

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Cc1cccc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-6
0.292

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Cc1ccncc1NC(=O)c1ccccc1NC(=O)Nc1cccnc1

MAK-UNK-129dcd6f-4
0.291

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CC(=O)Nc1cnccc1-c1ccncc1NC(=O)Nc1ccccc1

MAK-UNK-129dcd6f-6
0.290

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Cc1ccncc1NC(=O)c1ccncc1NC(=O)Nc1ccccc1

MAK-UNK-129dcd6f-15
0.290

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Cc1ccncc1NC(=O)Nc1cnn(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-69
0.287

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O=C(Cc1cncnc1)Nc1cccc(OC2CC(=O)N2)c1

BAR-COM-4e090d3a-39
0.287

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O=C1CC(OCc2ccc(NC(=O)Nc3cccnc3)s2)N1

TRY-UNI-bbd40bb4-3
0.286

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NC1([C@H](O)CCc2cccc(NC(=O)Nc3cccnc3)c2)CC1

BAR-COM-21d20d65-1
0.286

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O=C(Nc1cccc(C2(F)CC2)c1)Nc1cncc2ccccc12

DAR-DIA-0cde14eb-52
0.286

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Cc1ccncc1NC(=O)Nc1ccc(COC2CC(=O)N2)s1

TRY-UNI-bbd40bb4-5
0.284

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O=C(Cc1cncnc1)Nc1cccc(CC2CCC(=O)N2)c1

RAL-MED-2de63afb-8
0.284

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O=C(Nc1cccnc1)Nc1cccc(CCC2(CO)CC2)c1

BAR-COM-21d20d65-4
0.284

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CC(=O)Nc1cnccc1-c1cccc(NC(=O)Nc2cccnc2)c1

MAK-UNK-129dcd6f-2
0.284

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NC(=O)[C@@H](F)CCc1cccc(NC(=O)Nc2cccnc2)c1

BAR-COM-21d20d65-9
0.284

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CC(C)(O)COCc1ccccc1NC(=O)Nc1cccnc1

BAR-COM-5694a99d-3
0.284

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O=C(Nc1cccnc1)Nc1cccc(CCC(O)CCO)c1

WIL-UNI-5578df48-24
0.284

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CC(=O)Nc1cnccc1Cc1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-2
0.283

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CN1CCN(C(=O)Cc2cccc(NC(=O)Nc3cccnc3)c2)CC1

SAD-SAT-135344c3-7
0.283

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NC(=O)NC(=O)Cc1cccc(NC(=O)Nc2cccnc2)c1

WIL-UNI-5578df48-28
0.283

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O=C(Nc1cccnc1)Nc1cc(O)cc(Cl)c1

WAR-XCH-eb7b662f-4
0.283

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CC(C)(C)c1cccc(NC(=O)Nc2cccnc2)c1

WIL-UNI-5578df48-21
0.283

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O=C(Nc1cccnc1)Nc1ccccc1CCN1CC(O)C1

BAR-COM-5694a99d-1
0.282

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O=C(Nc1ccccc1)Nc1cnccc1NC(=O)C(F)(F)F

WIL-UNI-5578df48-12
0.281

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O=C(CC12CCC(CC1)C2)Nc1cnccc1CO

CHA-KIN-ceadbd93-1
0.281

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O=C(Nc1cccc(C2(F)CC2)c1)Nc1cncc2c1CCCC2

DAR-DIA-0cde14eb-37
0.280

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O=C(Cc1cncnc1)Nc1cccc(CC2CC(=O)N2)c1

RAL-MED-2de63afb-7
0.280

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N#Cc1cccc(CC(=O)Nc2cnccc2CN2CCOCC2)c1

SAD-SAT-24589cd1-6
0.279

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CCC[C@](C)(O)CCc1cccc(NC(=O)Nc2cccnc2)c1

BAR-COM-21d20d65-6
0.279

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O=C(Nc1cccnc1)Nc1cccc(CCCc2ccc[nH]2)c1

BAR-COM-21d20d65-3
0.279

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N#Cc1ccncc1NC(=O)c1cccc(NC(=O)Nc2cccnc2)c1

MAK-UNK-10dfa458-24
0.279

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O=C(Nc1cccnc1)c1cnc(C2CCOCC2)[nH]c1=O

MAR-TRE-2fd8122f-7
0.279

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NC1NCC(c2cccc(NC(=O)Nc3cccnc3)c2)O1

WIL-UNI-5578df48-23
0.279

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Cc1ccncc1NC(=O)Nc1cncc(C#N)c1

CHR-SOS-363cfb78-2
0.278

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O=C(Nc1cnccc1CO)C1CCOc2ccc(Cl)cc21

LON-WEI-0a73fcb8-7
0.278

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N#Cc1cccc(CC(=O)Nc2cnccc2CN)c1

SAD-SAT-24589cd1-8
0.277

View
O=C(Nc1cccnc1)Nc1cccc(C2C=CC(=O)O2)c1

WIL-UNI-5578df48-20
0.277

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O=C(Nc1ccccc1)Nc1cnccc1C1(C#CC2CCCC2)CCCCC1

WAR-XCH-b0339bbe-9
0.277

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CNC(=O)Nc1ccncc1NC(=O)Nc1ccccc1

WIL-UNI-5578df48-10
0.277

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O=C(Cc1cccc(C2CC2)c1O)Nc1cccnc1

MAK-UNK-c749d764-13
0.276

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CS(=O)(=O)NCCCc1ccc(Cl)cc1NC(=O)Nc1cccnc1

WAR-XCH-6eb0722e-2
0.275

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O=C(Nc1cccnc1)Nc1ccncc1Cl

MAK-UNK-d1e89583-4
0.275

View
O=C1CC(Oc2cccc(NC(=O)C(=O)c3cncnc3)c2)N1

RAL-MED-2de63afb-4
0.275

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CC(C)[C@H](O)CCc1ccccc1NC(=O)Nc1cccnc1

BAR-COM-5694a99d-4
0.275

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CCNc1ncc(C#N)cc1NC(=O)Nc1cnccc1C

TRY-UNI-1fd04853-2
0.275

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CC(=O)Nc1cnccc1-c1ccccc1NC(=O)Nc1cccnc1

MAK-UNK-129dcd6f-5
0.275

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O=C(C[C@@H]1COCCN1)Nc1ccc(C(=O)Nc2cccnc2)c(Cl)c1

MAR-TRE-d0525fbf-77
0.274

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O=C(CC1CCCCC1)Nc1cnccc1CO

CHA-KIN-ceadbd93-2
0.274

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O=C(Nc1cccc(C2(I)CC2)c1)Nc1cncc2ccccc12

DAR-DIA-0cde14eb-53
0.274

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O=C(Nc1cccc(C2(Cl)CC2)c1)Nc1cncc2ccccc12

DAR-DIA-0cde14eb-51
0.274

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Discussion:

Contributor: Harriet Stanway-Gordon, Newcastle University - Fri, 03 Apr 2020 00:05:42 +0000