Molecule Details

WIL-UNI-5578df48-11 View Submission
O=C(Nc1ccccc1)Nc1cnccc1Cc1ccccc1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nc1ccccc1)Nc1cnccc1Cc1ccccc1
MW: 303.14
Fraction sp3: 0.05
HBA: 2
HBD: 2
Rotatable Bonds: 4
TPSA: 54.02
cLogP: 4.32
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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Cc1ccncc1NC(=O)Nc1ccccc1

TRY-UNI-714a760b-4
0.524

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Cc1ccncc1NC(=O)Nc1ccccc1

ALE-HEI-f28a35b5-1
0.524

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Cc1cnn(CC(=O)Nc2cnccc2Cc2ccccc2)c1

RIT-AID-b8bd8251-1
0.520

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CNC(=O)Nc1ccncc1NC(=O)Nc1ccccc1

WIL-UNI-5578df48-10
0.507

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

MAK-UNK-30aad1f1-4
0.506

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

DAR-DIA-03336633-1
0.488

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

HAN-NEW-5f56c3bc-3
0.488

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

MAK-UNK-129dcd6f-6
0.485

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

DAR-DIA-03336633-11
0.481

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

WIL-UNI-5578df48-12
0.465

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11
0.459

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O=C(Nc1ccccc1)Nc1cnccc1Sc1ccc(Cl)cc1

WIL-UNI-5578df48-9
0.447

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Cc1ccncc1NC(=O)c1ccncc1NC(=O)Nc1ccccc1

MAK-UNK-129dcd6f-15
0.429

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Cc1ncncc1NC(=O)Nc1ccccc1

HAN-NEW-5f56c3bc-1
0.426

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CC(=O)Nc1cnccc1-c1ncccc1NC(=O)Nc1ccccc1

MAK-UNK-129dcd6f-1
0.425

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O=C(Nc1ccccc1)Nc1cncc2ncncc12

SID-ELM-2583a2cd-17
0.425

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O=C(Nc1ccccc1)Nc1cncn2nccc12

SID-ELM-2583a2cd-22
0.425

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Cc1c(N)cncc1NC(=O)Nc1ccccc1

TRY-UNI-714a760b-8
0.420

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Cc1ccncc1NC(=O)c1ncccc1NC(=O)Nc1ccccc1

MAK-UNK-129dcd6f-18
0.420

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O=C(Nc1ccccc1)Nc1cncc2ncccc12

SID-ELM-2583a2cd-20
0.419

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O=C(Nc1ccccc1)Nc1cccnc1Cl

SID-ELM-8b394441-3
0.418

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O=C(Nc1ccccc1)Nc1cnccc1Oc1cccc(Br)c1

WIL-UNI-5578df48-13
0.407

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O=C(Nc1ccccc1)Nc1cncc2nccnc12

SID-ELM-2583a2cd-11
0.405

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N#Cc1ccc(Nc2ccncc2NC(=O)Nc2ccccc2)nc1

MAK-UNK-30aad1f1-15
0.402

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CC(=O)Nc1cnccc1-c1cncc(NC(=O)Nc2ccccc2)c1

MAK-UNK-129dcd6f-7
0.400

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O=C(Nc1ccccc1)Nc1cccnc1F

SID-ELM-8b394441-1
0.397

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CC(=O)Nc1cnccc1-c1ccc(NC(=O)Nc2ccccc2)cn1

MAK-UNK-129dcd6f-8
0.388

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Cc1ccncc1NC(=O)c1ccc(NC(=O)Nc2ccccc2)cn1

MAK-UNK-129dcd6f-17
0.388

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O=C(Nc1ccccc1)Nc1cncc2[nH]ncc12

SID-ELM-2583a2cd-10
0.387

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O=C(Nc1ccccc1)Nc1cncc2[nH]ccc12

SID-ELM-2583a2cd-8
0.387

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CNc1cnc(F)c(NC(=O)Nc2ccccc2)c1

SID-ELM-b654bfa2-2
0.384

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CNc1cnc(Cl)c(NC(=O)Nc2ccccc2)c1

SID-ELM-8b394441-6
0.384

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CNc1cncc(NC(=O)Nc2ccccc2)c1

SID-ELM-2583a2cd-6
0.382

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O=C(Nc1ccccc1)Nc1cncc2[nH]cnc12

SID-ELM-2583a2cd-9
0.382

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CN(C)c1cnc(F)c(NC(=O)Nc2ccccc2)c1

SID-ELM-b654bfa2-3
0.378

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Cc1ccncc1NC(=O)c1cncc(NC(=O)Nc2ccccc2)c1

MAK-UNK-129dcd6f-16
0.378

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

WAR-XCH-b0339bbe-9
0.378

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Nc1cnc(Cl)c(NC(=O)Nc2ccccc2)c1

SID-ELM-8b394441-5
0.375

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CC(=O)Nc1cnccc1CN1CCN(C(=O)Nc2ccccc2)CC1

ANU-UNK-2781581f-2
0.373

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CCNc1ncc(C#N)cc1NC(=O)Nc1ccccc1

PET-SGC-0f1d26ed-1
0.372

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Nc1cnc(F)c(NC(=O)Nc2ccccc2)c1

SID-ELM-b654bfa2-1
0.370

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CC(=O)Nc1cnccc1Cc1ccncc1NC(=O)C(C)c1cccc(Cl)c1

MAK-UNK-f203cb68-2
0.369

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CCNc1ccc(C#N)cc1NC(=O)Nc1ccccc1

PET-SGC-0f1d26ed-2
0.368

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O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.368

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Nc1cncc(NC(=O)Nc2ccccc2)c1

SID-ELM-2583a2cd-5
0.368

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O=C(Cc1ccccc1)Nc1cnccc1CCNC(=O)NC1CCCCC1

DAR-DIA-03336633-7
0.367

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Cc1ccncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-5
0.366

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O=C(Nc1ccccc1)Nc1cnccc1N1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

MAK-UNK-de8f6d00-6
0.364

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O=C(Nc1cccnc1)Nc1cccc(Cc2ccccc2O)c1

WIL-UNI-5578df48-26
0.362

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CC(=O)Nc1cnccc1Cc1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-2
0.360

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CN(C)c1cnc(Cl)c(NC(=O)Nc2ccccc2)c1

SID-ELM-8b394441-7
0.355

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CN(C)c1cncc(NC(=O)Nc2ccccc2)c1

SID-ELM-2583a2cd-7
0.352

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O=C(Nc1cccc(O)c1)Nc1cnccc1CC1CCNC(=O)N1

HAR-NEW-ca1d46ce-2
0.352

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O=C(Nc1ccccc1)Nc1c(Cl)ncc2ncncc12

SID-ELM-8b394441-8
0.350

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O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-52
0.349

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CC(=O)Nc1cnccc1Cc1ccc(CCNC(=O)NC2CCCCC2)c(NC(=O)CCc2ccccc2)c1

MAK-UNK-f2409524-35
0.349

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O=C(Cc1ccccc1)Nc1cnccc1CCNC(=O)N1CCCCC1

DAR-DIA-03336633-9
0.348

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NCCc1ccncc1CC(=O)Nc1ccccc1

DAR-DIA-03336633-15
0.347

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CN1CCN(C(=O)NCCc2ccncc2NC(=O)Cc2ccccc2)CC1

DAR-DIA-03336633-8
0.344

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

DAR-DIA-03336633-3
0.344

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O=C(Nc1ccccc1)Nc1cnccc1C(=O)NCCc1c[nH]c2ccc(F)cc12

MAK-UNK-37f1d6fa-4
0.343

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O=C(Nc1ccccc1)N(Cc1ccccc1)c1cccnc1

WIL-UNI-5578df48-8
0.342

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CC(C)(C)OC(=O)Cc1ccccc1NC(=O)Nc1cccnc1

SAD-SAT-689b7d5a-5
0.341

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O=C(Cc1ccccc1)Nc1cnccc1CCNC(=O)N1CCOCC1

DAR-DIA-03336633-10
0.341

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

GIA-UNK-3f36037a-7
0.338

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O=C(Nc1ccccc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-66
0.338

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Cc1ccncc1NC(=O)C(C)Cc1ccccc1

BEN-DND-93268d01-14
0.338

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O=C(Cc1ccccc1Cc1ccccn1)Nc1cnccc1CO

THO-SYG-cc9e9a11-5
0.337

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O=C(Nc1ccccc1)Nc1c[nH]c2ncc(CNC(=O)c3ccccc3)cc12

NIC-UNI-0cb6411b-1
0.337

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O=C(Nc1ccccc1)Nc1cnccc1-c1nnc(CN2CCC=C(F)C2)s1

MAK-UNK-ae34c249-4
0.337

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O=C(Nc1ccccc1)Nc1cncc2nccn12

SID-ELM-2583a2cd-14
0.333

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

DAR-DIA-03336633-4
0.333

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O=C(C[C@H](NCc1ccccc1)C(=O)O)Nc1cccnc1

MAR-TRE-74c6519b-47
0.333

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O=C(Nc1ccccc1)Nc1c(F)ncc2ncncc12

SID-ELM-b654bfa2-22
0.333

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N#Cc1ccc(NCc2cncc(NC(=O)Nc3ccccc3)c2)nc1

MAK-UNK-30aad1f1-3
0.329

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O=C(Nc1cccnc1)Nc1ccccc1CS(=O)(=O)F

JIA-UNI-12b1f9ae-1
0.329

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O=C(Nc1ccccc1)Nc1c(F)ncc2nccn12

SID-ELM-b654bfa2-6
0.329

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O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1

AAR-UNI-c25c2f1e-65
0.329

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O=C(Nc1cccnc1)Nc1ccncc1Cl

MAK-UNK-d1e89583-4
0.329

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

SAD-SAT-24589cd1-8
0.325

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

TRY-UNI-714a760b-24
0.325

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O=C(CC1(Cc2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-59746812-1
0.325

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O=C(Nc1ccccc1)Nc1c(Cl)ncc2[nH]ncc12

SID-ELM-8b394441-14
0.325

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CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1

AAR-UNI-c25c2f1e-31
0.325

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Cc1ccncc1NC(=O)Nc1cccc(Cl)c1

TRY-UNI-714a760b-12
0.325

View
Cc1ccncc1NC(=O)Nc1cccc(Cl)c1

JAG-UCB-cedd89ab-8
0.325

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C=C(C(=O)Nc1ccccc1)c1cccnc1

BEN-DND-031a96cc-8
0.324

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N#Cc1ccc(Nc2ncccc2NC(=O)Nc2ccccc2)nc1

MAK-UNK-30aad1f1-9
0.322

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

MAK-UNK-129dcd6f-5
0.321

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O=C(Nc1cccnc1)NC1(Cc2ccccc2)CCOCC1

NAU-LAT-445f63e5-6
0.321

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O=C(Nc1ccccc1)Nc1c(Cl)ncc2ncccc12

SID-ELM-8b394441-9
0.321

View
O=C(CC1(Cc2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-59746812-5
0.321

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O=C(C[C@H](NCc1cccnc1)C(=O)O)Nc1cccnc1

MAR-TRE-d0525fbf-91
0.321

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O=C(Nc1cnccc1CO)C(O)C1CCCCC1

CHA-KIN-ceadbd93-3
0.321

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

HAR-NEW-ca1d46ce-1
0.320

View
O=C(Cc1ccccc1-c1ccccn1)Nc1cnccc1CO

THO-SYG-cc9e9a11-6
0.318

View
N#Cc1ccncc1NC(=O)c1ccc(NC(=O)Nc2cccnc2)cc1

MAK-UNK-10dfa458-31
0.318

View
O=C(Nc1ccccc1Cc1cccnc1)c1cncnc1

MAR-TRE-9d18ae8c-35
0.317

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O=C(Nc1cccnc1)N(Cc1ccccc1)c1ccccc1

WIL-UNI-5578df48-3
0.316

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NC(=O)NC(=O)Cc1ccc(NC(=O)Nc2cccnc2)cc1

WIL-UNI-5578df48-15
0.316

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Discussion:

Contributor: Will Poole, Uni of Southampton - Fri, 26 Jun 2020 14:20:42 +0000