Molecule Details

DAR-DIA-0cde14eb-8 View Submission
Cc1ccncc1NC(=O)Nc1cccc(C2(I)CC2)c1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
Cc1ccncc1NC(=O)Nc1cccc(C2(I)CC2)c1
MW: 393.03
Fraction sp3: 0.25
HBA: 2
HBD: 2
Rotatable Bonds: 3
TPSA: 54.02
cLogP: 4.46
Covalent Warhead: ✗
Covalent Fragment: ✗

tertiary_halide_sulfate

iodine

Filter6_benzyl_halide

Filter9_metal

unacceptable atoms

Alkyl Halide

CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

View
O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

View

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

DAR-DIA-0cde14eb-5
0.716

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

DAR-DIA-0cde14eb-6
0.706

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

DAR-DIA-0cde14eb-7
0.706

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

DAR-DIA-0cde14eb-9
0.686

View
Cc1ccncc1NC(=O)Nc1cccc(Cl)c1

JAG-UCB-cedd89ab-8
0.588

View
Cc1ccncc1NC(=O)Nc1cccc(Cl)c1

TRY-UNI-714a760b-12
0.588

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

TRY-UNI-714a760b-24
0.577

View
O=C(Nc1cccc(C2(I)CC2)c1)Nc1cncc2c1CCCC2

DAR-DIA-0cde14eb-38
0.570

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

DAR-DIA-0cde14eb-53
0.564

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Cc1ccncc1NC(=O)C(C)c1cccc(C2(I)CC2)c1

DAR-DIA-0cde14eb-13
0.558

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Cc1ccncc1NC(=O)Nc1cc(N2CCCCC2)cc(C2(I)CC2)c1

DAR-DIA-0cde14eb-23
0.554

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Cc1ccncc1NC(=O)Cc1cccc(C2(I)CC2)c1

DAR-DIA-0cde14eb-4
0.553

View
Cc1ccncc1NC(=O)Nc1ccccc1

ALE-HEI-f28a35b5-1
0.545

View
Cc1ccncc1NC(=O)Nc1ccccc1

TRY-UNI-714a760b-4
0.545

View
Cc1ccncc1NC(=O)Nc1cnn(C2(I)CC2)c1

DAR-DIA-0cde14eb-68
0.541

View
Cc1ccncc1NC(=O)Nc1cnn(C2(C)CC2)c1

DAR-DIA-0cde14eb-65
0.500

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

DAR-DIA-0cde14eb-69
0.500

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Cc1ccncc1NC(=O)Nc1cnn(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-66
0.494

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Cc1ccncc1NC(=O)Nc1cnn(C2(F)CC2)c1

DAR-DIA-0cde14eb-67
0.494

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Cc1ccncc1NC(=O)Nc1cc(N2CCCCC2)cc(C2(C)CC2)c1

DAR-DIA-0cde14eb-20
0.482

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

CHR-SOS-363cfb78-2
0.480

View
Cc1ccncc1NC(=O)Nc1cc(N2CCCCC2)cc(C2(F)CC2)c1

DAR-DIA-0cde14eb-22
0.471

View
Cc1ccncc1NC(=O)Nc1cc(N2CCCCC2)cc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-24
0.467

View
Cc1ccncc1NC(=O)Nc1cc(N2CCCCC2)cc(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-21
0.466

View
Cc1ccncc1NC(=O)C1(c2cccc(Cl)c2)CC1

JAN-GHE-83b26c96-20
0.443

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Cc1ccncc1NC(=O)C1(c2cccc(Cl)c2)CC1

EDG-MED-0da5ad92-11
0.443

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

MAK-UNK-129dcd6f-9
0.439

View
Cc1ccncc1NC(=O)Cc1cccc(C2(C)CC2)c1

DAR-DIA-0cde14eb-1
0.432

View
Cc1ccncc1NC(=O)NC1(c2cccnc2)CCCCC1

WAR-XCH-e55cba98-9
0.432

View
Cc1ccncc1NC(=O)c1ccncc1NC(=O)Nc1ccccc1

MAK-UNK-129dcd6f-15
0.432

View
Cc1ccncc1NC(=O)c1ccccc1NC(=O)Nc1cccnc1

MAK-UNK-129dcd6f-4
0.429

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Cc1ccncc1NC(=O)NCCBr

ALE-HEI-f28a35b5-13
0.423

View
Cc1ccncc1NC(=O)CC1(C#N)CCC1

MAT-POS-590ac91e-15
0.421

View
Cc1ccncc1NC(=O)NC1CCCCC1

ALE-HEI-f28a35b5-7
0.419

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Cc1ccncc1NC(=O)NC1CCCCC1

TRY-UNI-714a760b-11
0.419

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Cc1nnc(NC(=O)Nc2cnccc2C)s1

ALE-HEI-f28a35b5-2
0.419

View
Cc1ccncc1NC(=O)C(C)c1cccc(C2(C)CC2)c1

DAR-DIA-0cde14eb-10
0.417

View
Cc1ccncc1NC(=O)C(C)c1cccc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-15
0.414

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Cc1ccncc1NC(=O)C(C)c1cc(N2CCCCC2)cc(C2(I)CC2)c1

DAR-DIA-0cde14eb-28
0.413

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8
0.413

View
CC(=O)Nc1cnccc1C

AAR-POS-d2a4d1df-3
0.413

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Cc1ccncc1NC(=O)NC1(Oc2ccccc2)CC1

CHR-SOS-1f323c23-10
0.412

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Cc1ccncc1NC(=O)C(C)c1cccc(C2(F)CC2)c1

DAR-DIA-0cde14eb-12
0.412

View
Cc1ccncc1NC(=O)C(C)c1cccc(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-11
0.412

View
Cc1ccncc1NC(=O)NC1(C#Cc2cn(C)cn2)CC1

CHR-SOS-6c45c019-16
0.412

View
Cc1ccncc1NC(=O)C1(C#N)CCOC1

MAT-POS-590ac91e-27
0.410

View
Cc1ccncc1NC(=O)Cc1cccc(C2(F)CC2)c1

DAR-DIA-0cde14eb-2
0.410

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

TRY-UNI-1fd04853-2
0.410

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Cc1ccncc1NC(=O)NC1(C#Cc2cccnc2)CC1

CHR-SOS-6c45c019-11
0.410

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CC1(c2cccc(NC(=O)Nc3cncc4c3CCCC4)c2)CC1

DAR-DIA-0cde14eb-35
0.409

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Cc1ccncc1NC(=O)NC1(C#Cc2cn(C)cn2)CCCC1

CHR-SOS-6c45c019-14
0.409

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Cc1ccncc1NC(=O)Nc1ccccc1CN1CCC(O)CC1

SAM-UNK-2684b532-8
0.407

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Cc1ccncc1NC(=O)Cc1cccc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-14
0.407

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CC1(c2cccc(NC(=O)Nc3cncc4ccccc34)c2)CC1

DAR-DIA-0cde14eb-50
0.407

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Cc1ccncc1NC(=O)NC1(C#Cc2cccnc2)CCCC1

CHR-SOS-6c45c019-5
0.407

View
Cc1ccncc1NC(=O)CC1(CO)CC1

MAT-POS-590ac91e-6
0.405

View
Cc1ccncc1NC(=O)Cc1cccc(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-3
0.405

View
Cc1ccncc1NC(=O)NC1(Oc2cccc(S(N)(=O)=O)c2)CC1

CHR-SOS-1f323c23-11
0.404

View
Cc1ccncc1NC(=O)NC1(Oc2ccccc2)CCC1

CHR-SOS-1f323c23-7
0.402

View
Cc1ccncc1NC(=O)NC1(C#Cc2cn(C)cn2)CCC1

CHR-SOS-6c45c019-15
0.402

View
Cc1ccncc1NC(=O)Cc1cc(N2CCCCC2)cc(C2(I)CC2)c1

DAR-DIA-0cde14eb-19
0.402

View
Cc1ccncc1NC(=O)CC#N

ASH-SAT-43770c7d-9
0.400

View
Cc1ccncc1NC(=O)NC1(C#Cc2cccnc2)CCC1

CHR-SOS-6c45c019-8
0.400

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Cc1ccncc1NC(=O)NC1(C#Cc2ccccn2)CC1

CHR-SOS-6c45c019-10
0.400

View
COC1(CC(=O)Nc2cnccc2C)CC1

MAT-POS-590ac91e-9
0.400

View
Cc1ccncc1NC(=O)NC1(C#Cc2ccccn2)CCCC1

CHR-SOS-6c45c019-4
0.398

View
Cc1ccncc1NC(=O)NC1(C#Cc2cncnc2)CC1

CHR-SOS-6c45c019-12
0.398

View
Cc1ccncc1NC(=O)NC1(Oc2ccccc2)CCCC1

CHR-SOS-1f323c23-4
0.398

View
Cc1ccncc1NC(=O)Cc1cccc(C2CC2)c1

ALP-POS-95b75b4d-4
0.398

View
Cc1ccncc1NC(=O)Cc1cccc(I)c1

JAN-GHE-83b26c96-13
0.397

View
CC(=O)N1CCC(NC(=O)Nc2cnccc2C)CC1

NAU-LAT-3f5f3993-2
0.397

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Cc1ccncc1NC(=O)NC1(Oc2cccc(S(N)(=O)=O)c2)CCC1

CHR-SOS-1f323c23-8
0.396

View
Cc1ccncc1NC(=O)Nc1cncc(C#N)c1Oc1ccccc1

CHR-SOS-363cfb78-7
0.395

View
Cc1ccncc1NC(=O)NC1(C#Cc2cncnc2)CCCC1

CHR-SOS-6c45c019-6
0.395

View
O=C(Nc1cccc(C2(Cl)CC2)c1)Nc1cncc2c1CCCC2

DAR-DIA-0cde14eb-36
0.393

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

DAR-DIA-0cde14eb-37
0.393

View
Cc1ccncc1NC(=O)C1(c2cccc(Cl)c2)CC(=O)C1

BAR-COM-0f94fc3d-25
0.393

View
Cc1ccncc1NC(=O)NC1(Oc2cccc(S(N)(=O)=O)c2)CCCC1

CHR-SOS-1f323c23-5
0.391

View
Cc1ccncc1NC(=O)c1ncccc1NC(=O)Nc1ccccc1

MAK-UNK-129dcd6f-18
0.391

View
Cc1ccncc1NC(=O)NC1(C#Cc2ccccn2)CCC1

CHR-SOS-6c45c019-7
0.391

View
Cc1ccncc1NC(=O)[C@H]1C[C@](O)(C#N)C1

MAT-POS-590ac91e-26
0.390

View
Cc1ccncc1NC(=O)CC1(c2cccc(S(N)(=O)=O)c2)CCC1

CHR-SOS-e960e883-6
0.389

View
Cc1ccncc1NC(=O)C(C)c1cnn(C2(I)CC2)c1

DAR-DIA-0cde14eb-73
0.388

View
Cc1ccncc1NC(=O)NC1(Oc2ccccc2)CCCCC1

CHR-SOS-1f323c23-1
0.388

View
Cc1ccncc1NC(=O)NC1(C#Cc2cncnc2)CCC1

CHR-SOS-6c45c019-9
0.388

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

DAR-DIA-0cde14eb-52
0.386

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

DAR-DIA-0cde14eb-51
0.386

View
N#CC1(c2cccc(NC(=O)Nc3cncc4c3CCCC4)c2)CC1

DAR-DIA-0cde14eb-39
0.385

View
Cc1ccncc1NC(=O)NC1(C#Cc2cn(C)cn2)CCCCC1

CHR-SOS-6c45c019-13
0.385

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

MAK-UNK-129dcd6f-16
0.384

View
Cc1ccncc1NC(=O)NC1(Oc2cccc(S(N)(=O)=O)c2)CCCCC1

CHR-SOS-1f323c23-2
0.383

View
C=CC(=O)Nc1cnccc1C

MAK-UNK-6ca90168-27
0.382

View
Cc1ccncc1NC(=O)NC1(C#Cc2cccnc2)CCCCC1

CHR-SOS-6c45c019-2
0.382

View
Cc1ccncc1NC(=O)C(C)c1ccccc1

AHN-SAT-202241f6-1
0.382

View
Cc1ccncc1NC(=O)C(C)c1ccccc1

TRY-UNI-714a760b-17
0.382

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

MAK-UNK-129dcd6f-12
0.381

View
Cc1ccncc1NC(=O)Cc1cnn(C2(I)CC2)c1

DAR-DIA-0cde14eb-64
0.381

View
Cc1ccncc1NC(=O)Nc1ccccc1CCNS(C)(=O)=O

SIM-DEM-f31d0e65-1
0.381

View
Cc1ccncc1NC(=O)CC1(c2cccc(S(N)(=O)=O)c2)CCCC1

CHR-SOS-e960e883-5
0.380

View
CO[C@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-1
0.380

View

Discussion:

Contributor: Daren Fearon, Diamond Light Source - Sat, 30 May 2020 01:09:36 +0000