Molecule Details

BEN-DND-02317c5c-1 View Submission
O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cnc2ccccn12
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cnc2ccccn12
MW: 319.03
Fraction sp3: 0.07
HBA: 3
HBD: 1
Rotatable Bonds: 3
TPSA: 46.4
cLogP: 3.82
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(Cc1cccc(Cl)c1)Nc1cnc2ccccn12

PET-UNK-8df914d1-2

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O=C(Cc1cccc(Cl)c1)Nc1cnc2ccccn12

PET-UNK-8df914d1-2
0.701

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CCSc1cccc(CC(=O)Nc2cnc3ccccn23)c1

CAR-UNK-140e3209-1
0.584

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O=C(Cc1cccc(Cl)c1)Nc1cnc2cnccn12

EDJ-MED-6e43a462-5
0.468

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O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cncn1-c1ccccc1

BEN-DND-02317c5c-13
0.462

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O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cnn2ccccc12

BEN-DND-02317c5c-10
0.462

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O=C(Nc1cnc2ccccn12)[C@@H]1COCc2cc(Cl)c(Cl)cc21

BEN-DND-a02b439d-7
0.453

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Cc1ccn2c(NC(=O)Cc3cccc(Cl)c3)cnc2c1

EDJ-MED-b24713dc-1
0.444

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Cc1ccc2ncc(NC(=O)Cc3cccc(Cl)c3)n2c1

EDJ-MED-b24713dc-3
0.444

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O=C(Cc1cccc(Cl)c1)Nc1cnc2ccc(F)cn12

EDJ-MED-6e43a462-8
0.444

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O=C(Nc1cnc2ccccn12)[C@@H]1CCOc2cc(Cl)c(Cl)cc21

BEN-DND-02317c5c-2
0.443

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O=C(Cc1cccc(Cl)c1)Nc1cnc2ccc(Cl)cn12

EDJ-MED-6e43a462-9
0.443

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CNc1ccc2ncc(NC(=O)Cc3cccc(Cl)c3)n2c1

EDJ-MED-6e43a462-12
0.439

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O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cnnn1C1CCOCC1

JUL-TUD-06b2044f-68
0.438

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O=C(Nc1cnc2ccccn12)[C@@H]1CNCc2cc(Cl)c(Cl)cc21

BEN-DND-a02b439d-9
0.437

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O=C(Cc1cccc(Cl)c1)Nc1cnc2ccncn12

EDJ-MED-6e43a462-6
0.432

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O=C(Nc1cnc2ccccn12)C1CCOc2ccc(Cl)cc21

MAT-POS-51833a24-1
0.427

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O=C(Nc1cnc2ccccn12)C1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-500f4700-2
0.427

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O=C(Nc1cnc2ccccn12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

BEN-DND-02317c5c-5
0.427

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O=C(Nc1cnc2ccccn12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-02317c5c-3
0.427

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Nc1ccc2ncc(NC(=O)Cc3cccc(Cl)c3)n2c1

EDJ-MED-6e43a462-10
0.427

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COc1ccn2c(NC(=O)Cc3cccc(Cl)c3)cnc2c1

EDJ-MED-6e43a462-1
0.424

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CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cnc3ccccn23)C1

BEN-DND-a02b439d-8
0.422

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O=C(Nc1cnc2ccccn12)[C@@H]1CCOc2cc(F)c(Cl)cc21

BEN-DND-02317c5c-4
0.413

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CN(C)c1ccc2ncc(NC(=O)Cc3cccc(Cl)c3)n2c1

EDJ-MED-6e43a462-13
0.412

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COc1ccc2ncc(NC(=O)Cc3cccc(Cl)c3)n2c1

EDJ-MED-6e43a462-2
0.412

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O=C1NCC(C(=O)Nc2cnc3ccccn23)c2cc(Cl)ccc21

EDJ-MED-827e7cb4-7
0.411

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O=C(Nc1cnc2ccccn12)[C@@H]1CCNc2ccc(Cl)cc21

BEN-DND-02317c5c-6
0.407

View
O=C(Nc1cnc2ccccn12)[C@@H]1CCNc2cc(F)c(Cl)cc21

BEN-DND-02317c5c-7
0.398

View
O=C(Cc1cccc(Cl)c1)Nc1cnc2ncccn12

EDJ-MED-6e43a462-4
0.398

View
O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cncc2ccccc12

MAT-POS-23a8a11a-1
0.395

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Cc1cccn2c(NC(=O)Cc3cccc(Cl)c3)cnc12

EDJ-MED-b24713dc-4
0.388

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O=C(Cc1cccc(Cl)c1)Nc1cnc2cccnn12

EDJ-MED-6e43a462-7
0.386

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O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cncc2ccncc12

VLA-UNK-82501c2c-2
0.369

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O=C(Cc1cccc(Cl)c1)Nc1nnc2ccccn12

PET-UNK-e44ffd04-1
0.361

View
O=C(Cc1cccc(Cl)c1)Nc1nnc2ccccn12

BEN-DND-02317c5c-8
0.361

View
O=C(Cc1cccc(Cl)c1)Nc1nnc2ccccn12

NAU-LAT-a5c7d7cb-12
0.361

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O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cncc2cnccc12

VLA-UNK-82501c2c-1
0.361

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Cc1cccc2ncc(NC(=O)Cc3cccc(Cl)c3)n12

EDJ-MED-b24713dc-2
0.361

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COc1cccc2ncc(NC(=O)Cc3cccc(Cl)c3)n12

EDJ-MED-6e43a462-3
0.345

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O=C(Cc1cccc(Cl)c1)Nc1ncc2ccccn12

BEN-DND-02317c5c-9
0.337

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O=C(Cc1cccc(Cl)c1)Nc1ncc2ccccn12

EDJ-MED-50fe53e8-4
0.337

View
O=C(Cc1cncc2ccccc12)NCc1ccc(Cl)c(Cl)c1

DAR-DIA-6a49afbe-9
0.329

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Cc1ncc(NC(=O)Cc2cccc(Cl)c2)n1-c1ccccc1

BEN-DND-1e24cf73-3
0.322

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O=C(Cc1ccc(Cl)c(Cl)c1)N1CCNCC1Cn1ccnn1

JUL-TUD-06b2044f-100
0.315

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C=CC(=O)N(C(=O)Cc1ccc(Cl)c(Cl)c1)c1cncc2ccccc12

MAT-POS-e69ad64a-3
0.312

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O=C(Cc1cccc(Cl)c1)Nc1cnc2n1CCCC2

EDJ-MED-6e43a462-11
0.311

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O=C(Cc1cccc(Cl)c1)Nc1ncn2ccccc12

EDJ-MED-50fe53e8-3
0.310

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Cn1cncc1NC(=O)Cc1cccc(Cl)c1

PET-UNK-8df914d1-4
0.309

View
O=C(Cc1cccc(Cl)c1)Nc1cncn1-c1ccccc1F

BEN-DND-1e24cf73-5
0.308

View
O=C(Cn1cnnn1)NCc1ccc(Cl)c(Cl)c1

JUL-TUD-06b2044f-145
0.305

View
O=C(Cc1cccc(Cl)c1)Nc1cncn1C1CC1

PET-UNK-8df914d1-5
0.302

View
O=C(Cc1cccc(Cl)c1)Nc1cnn2ccccc12

JIN-POS-6dc588a4-9
0.295

View
O=C(Cc1cccc(Cl)c1)Nc1cncn1-c1ccccc1

BEN-DND-1e24cf73-1
0.295

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COc1ccccc1-n1cncc1NC(=O)Cc1cccc(Cl)c1

BEN-DND-1e24cf73-4
0.295

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Cc1ccccc1-n1cncc1NC(=O)Cc1cccc(Cl)c1

BEN-DND-1e24cf73-2
0.293

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CCc1nc(CNC(=O)Cc2cnc3ccccn23)cc(=O)[nH]1

MAR-TRE-c8530538-12
0.293

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O=C(NCc1cnc2ccccn12)c1cnc2ccccn2c1=O

MAR-TRE-c8530538-77
0.292

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Cc1ccc(CC(=O)Nc2cncc3ccccc23)cc1Cl

RAL-THA-2d450e86-8
0.286

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O=C(Cc1ccc(F)c(Cl)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-6
0.286

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O=C(Cc1ccc(Cl)c(F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-9
0.286

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COc1cccc(-n2c(NC(=O)Cc3cccc(Cl)c3)cnc2C)c1

BEN-DND-1e24cf73-7
0.284

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C=CC(=O)N(C(=O)Cc1ccc(Cl)c(Cl)c1)c1cncc2cnccc12

VLA-UNK-82501c2c-3
0.284

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O=C(Nc1cnc2ccc(F)cn12)C1CCc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-1
0.283

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O=C(Nc1cnc2ccc(F)cn12)C1CCc2cc(Cl)c(Cl)cc21

JUL-TUD-ba2aea69-1
0.283

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O=C(Cc1cccc(Cl)c1)Nc1cncc(Cl)c1Cl

JAN-GHE-5a013bed-10
0.280

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O=C(Cc1cccc(Cl)c1)Nc1nncn1-c1ccccc1

NAU-LAT-e1818702-8
0.278

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CC(CNC(=O)c1cnc2ccccn12)Nc1nc2ccccc2o1

WIL-UNI-d4749f31-41
0.275

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O=C(Nc1ncc2ccccn12)[C@@H]1COCc2cc(Cl)c(Cl)cc21

BEN-DND-a02b439d-6
0.273

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Cc1ccc2ncc(NC(=O)C3CCOc4ccc(Cl)cc43)n2c1

MAT-POS-51833a24-2
0.272

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O=C(NS(=O)(=O)c1cnc2ccccn12)c1cncnc1

MAR-TRE-a9136c7b-87
0.270

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O=C(Cc1cccc(Cl)c1)Nc1cnccn1

JAN-GHE-5a013bed-8
0.268

View
O=C(Nc1ccccc1)Nc1cncc2nccn12

SID-ELM-2583a2cd-14
0.267

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CO[C@@]1(C(=O)Nc2cnc3ccc(F)cn23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-17
0.267

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Nc1cncc2c1CCCN2C(=O)Cc1ccc(Cl)c(Cl)c1

DAR-DIA-5a24bef0-8
0.266

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Cc1nc2ccc(NCc3cnc4ccccn34)cn2n1

WIL-UNI-2a57d06c-13
0.266

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O=C(NCc1cccn2nccc12)c1cnc2ccccn2c1=O

MAR-TRE-c8530538-42
0.265

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cnn(C3COC3)c12

EDJ-MED-239d8ca5-2
0.265

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CC(NCc1cnc2ccccn12)c1nnc2ccccn12

WIL-UNI-2a57d06c-28
0.264

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O=C(Cc1cccc(Cl)c1)Nc1cc2nccn2cn1

JIN-POS-6dc588a4-17
0.264

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Cc1ccn2c(NC(=O)C3CCOc4ccc(Cl)cc43)cnc2c1

MAT-POS-51833a24-5
0.262

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1Cl

ALP-POS-95b75b4d-8
0.262

View
Cn1nnc(NC(=O)Cc2cccc(Cl)c2)n1

VLA-UNK-411a133b-1
0.262

View
Cc1cnncc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-16
0.262

View
Cc1nnc(NC(=O)Cc2cccc(Cl)c2)n1C

JAG-UCB-a3ef7265-15
0.262

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1Cl

SAM-UNK-2684b532-13
0.262

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Cc1ccc(NC(=O)Cc2cccc(Cl)c2)cn1

EDG-MED-0da5ad92-13
0.262

View
Cc1ccnc(NC(=O)Cc2ccc3ccccc3c2)c1

ALV-UNI-7ff1a6f9-45
0.261

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O=C(Cc1cccc(Cl)c1)Nc1nncn1C1CC1

NAU-LAT-e1818702-1
0.261

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O=C(Cc1cccc(Cl)c1)Nc1nncn1C1CC1

JAN-GHE-f4ca5a00-12
0.261

View
O=C(Cc1cccc(Cl)c1)Nc1cnc(C(F)F)c2ccccc12

JOH-UNI-6fede743-1
0.261

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O=C(Cn1cc(C2CC2)nn1)NCc1ccc(Cl)c(Cl)c1

JUL-TUD-06b2044f-146
0.261

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O=C(Cc1cccc(Cl)c1)Nc1c(Cl)ncn2c(O)nnc12

EDJ-MED-c8e7a002-17
0.261

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2cnn(C3CC3)c12

EDJ-MED-239d8ca5-1
0.260

View
O=C(Nc1ncc2ccccn12)[C@@H]1CNCc2cc(Cl)c(Cl)cc21

BEN-DND-a02b439d-5
0.260

View
CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCOC2=O)C1

JUL-TUD-06b2044f-116
0.260

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O=C(Cc1cccc(Cl)c1)Nc1cnns1

JAN-GHE-5a013bed-6
0.259

View
O=C(Cc1cccc(Cl)c1)Nc1cncnc1

JAN-GHE-5a013bed-9
0.259

View
CNC(=O)Nc1ccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)Cc2cncc3ccccc23)nc1

ALP-POS-7c6e02c7-2
0.259

View
Cc1cnn(C)c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-49816e9b-3
0.259

View
COc1ncc(NC(=O)Cc2cccc(Cl)c2)c2ccccc12

JIN-POS-6dc588a4-23
0.258

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Discussion:

Contributor: Benjamin Perry, DNDi - Wed, 10 Mar 2021 08:29:50 +0000