Molecule Details

MAK-UNK-c749d764-19 View Submission
NCN(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
NCN(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12
MW: 363.18
Fraction sp3: 0.47
HBA: 4
HBD: 2
Rotatable Bonds: 5
TPSA: 79.45
cLogP: 2.92
Covalent Warhead: ✗
Covalent Fragment: ✗

non_ring_CH2O_acetal

het-C-het not in ring

acyclic N-C-N

O=C(CC1CCCC(C(F)F)C1O)N(CO)c1cncc2ccccc12

MAK-UNK-c749d764-5
0.813

View
CCN(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-24
0.792

View
CCCN(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-20
0.762

View
CC(C)SCN(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-18
0.735

View
CCCCN(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-21
0.735

View
CC1(OCN(C(=O)CC2CCCC(C(F)F)C2O)c2cncc3ccccc23)CNC1

MAK-UNK-c749d764-3
0.705

View
CS(=O)(=O)N(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-33
0.683

View
O=CN(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-28
0.679

View
CC(O)N(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-16
0.671

View
NOC(=O)N(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-29
0.667

View
CSN(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-10
0.655

View
COC(=O)N(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-25
0.647

View
CC(OCC1CCCCC1)N(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-15
0.561

View
O=C(CC1CCCC(C(F)F)C1O)Nc1cncc2ccccc12

MAK-UNK-c749d764-8
0.517

View
CC/C=C(\C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-31
0.505

View
NC(=O)CCN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

NAU-LAT-4ce8bf23-2
0.398

View
O=C(Cc1cccc(Cl)c1)N(CC(F)(F)F)c1cncc2ccccc12

JOH-UNI-a38a7bdd-2
0.378

View
O=C(CC1CCCC(Cl)C1O)Nc1cncc2ccccc12

MAK-UNK-ffc90da7-2
0.375

View
O=C(CC1CCCC(Cl)C1O)Nc1cncc2ccccc12

MAK-UNK-c749d764-12
0.375

View
O=CCCN(C(=O)C1CCOC2C=CC=CC21)c1cncc2ccccc12

WEN-TEX-0031cf67-1
0.370

View
NCCN(C(=O)C1CCOC2C=CC(Cl)=CC21)c1cncc2ccccc12

WEN-TEX-cd7d53aa-1
0.364

View
CCC1CCCC(CC(=O)Nc2cncc3ccccc23)C1O

MAK-UNK-c749d764-2
0.361

View
O=CCCN(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UNK-5c5a631c-2
0.360

View
CSC1CCCC(CC(=O)Nc2cncc3ccccc23)C1O

MAK-UNK-c749d764-4
0.357

View
O=C(C1CCOc2ccc(Cl)cc21)N(CC1CO1)c1cncc2ccccc12

VLA-UNK-4b5c0188-1
0.355

View
O=C(CC1CCCC(C2CC2)C1O)Nc1cncc2ccccc12

MAK-UNK-c749d764-1
0.354

View
O=CN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

PET-UNK-12d8d43f-1
0.351

View
O=C(CCl)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

VLA-UCB-05e51b3f-15
0.351

View
O=C(CCl)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

PET-UNK-6c2be958-1
0.351

View
O=C(Cc1cccc(Cl)c1)N(C(=O)C(F)(F)F)c1cncc2ccccc12

JOH-UNI-a38a7bdd-1
0.350

View
COC(=O)CN(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12

JOH-UNI-21fd6073-3
0.349

View
O=C(CC1CCCCC(Cl)C1O)Nc1cncc2ccccc12

MAK-UNK-c749d764-26
0.343

View
O=C(Cc1cccc(Cl)c1)N(Cc1cnc[nH]1)c1cncc2ccccc12

ALP-UNI-44c99a80-1
0.343

View
C#CCN(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

DAR-DIA-5ff57136-13
0.342

View
O=C(C1CCOc2ccc(Cl)cc21)N(CCC(O)S(=O)(=O)O)c1cncc2ccccc12

VLA-UNK-5c5a631c-1
0.342

View
CN(C(=O)Cc1cc(F)cc(F)c1)c1cncc2ccccc12

ALF-EVA-a24cc7ce-7
0.340

View
O=C(Cc1cccc(Cl)c1)N(c1cncc2ccccc12)S(=O)(=O)F

JOH-UNI-50ce7ec3-2
0.340

View
O=C(Cc1cccc(Cl)c1)N(Cc1cnco1)c1cncc2ccccc12

ALP-UNI-44c99a80-4
0.340

View
O=C([C@@H]1CCOc2ccc(Cl)cc21)N(CC#CBr)c1cncc2ccccc12

DAR-DIA-5ff57136-17
0.333

View
O=C(Cc1cccc(Cl)c1)N(N=C=S)c1cncc2ccccc12

DAR-DIA-076fb6ea-15
0.333

View
O=C(Cc1cccc(Cl)c1)N(C(=O)C1CC1F)c1cncc2ccccc12

JOH-UNI-a38a7bdd-5
0.333

View
CN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

MAT-POS-bb423b95-7
0.330

View
O=C([C@@H]1CCOc2ccc(Cl)cc21)N(Cc1cnco1)c1cncc2ccccc12

ALP-UNI-44c99a80-3
0.328

View
O=C(C1CCOc2ccc(Cl)cc21)N(CCNC1CNC1)c1cncc2ccccc12

MAK-UNK-83e0a0b4-3
0.325

View
O=C([C@@H]1CCOc2ccc(Cl)cc21)N(Cc1cnc[nH]1)c1cncc2ccccc12

ALP-UNI-44c99a80-2
0.325

View
O=C(Cc1cccc(Cl)c1)N(C(=O)C1CC1C(F)(F)F)c1cncc2ccccc12

JOH-UNI-a38a7bdd-6
0.324

View
C#CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

DAR-DIA-56cf811e-1
0.324

View
N#CNN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

PET-UNK-a692de38-1
0.324

View
CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

VLA-UCB-05e51b3f-17
0.323

View
C=CC(=O)N(C(=O)Cc1ccc(Cl)cc1)c1cncc2ccccc12

PET-UNK-e8c7a26f-1
0.323

View
O=C(CN(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12)ON1C(=O)CCC1=O

JOH-UNI-21fd6073-4
0.322

View
CN(C(=O)C1CCOc2ccccc21)c1cncc2ccccc12

MAK-UNK-3875bbc8-3
0.320

View
O=CCC(=O)N(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UNK-5c5a631c-3
0.319

View
O=C(C1CCOc2cc(Cl)ccc21)N(Cc1c[nH]c(=O)[nH]c1=O)c1cncc2ccccc12

ALP-POS-6d96567b-2
0.317

View
N#CN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

PET-UNK-5ecb6237-1
0.317

View
O=C(CCl)N(C(=O)[C@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-05e51b3f-9
0.315

View
O=C(CCl)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-50c39ae8-6
0.315

View
CC(C)N(C(=O)[C@@H]1CCOc2cc(F)c(Cl)cc21)c1cncc2ccccc12

BEN-DND-d1eb1f41-17
0.315

View
O=C(C1CCOc2cc(Cl)ccc21)N(CCc1c[nH]c(=O)[nH]c1=O)c1cncc2ccccc12

NIR-THE-5be8b355-1
0.315

View
CN(C(=O)C(CC#N)c1cccc(Cl)c1)c1cncc2ccccc12

JOH-UNI-3fc3434e-7
0.314

View
CN(C(=O)C(CC#N)c1cccc(Cl)c1)c1cncc2ccccc12

JOH-UNI-ee5ed7c8-7
0.314

View
O=C(Cc1cccc(Cl)c1)N(C#CC1CCCN1)c1cncc2ccccc12

DAR-DIA-076fb6ea-9
0.313

View
C=CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

VLA-UCB-05e51b3f-16
0.311

View
COC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

PET-UNK-12d8d43f-2
0.311

View
C=CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

DAR-DIA-076fb6ea-1
0.311

View
Cn1cc(CCN(C(=O)C2CCOc3cc(Cl)ccc32)c2cncc3ccccc23)c(=O)[nH]c1=O

ALP-POS-a0a4abd7-8
0.310

View
O=C([C@@H]1CCOc2ccc(Cl)cc21)N(N=C=S)c1cncc2ccccc12

DAR-DIA-5ff57136-18
0.310

View
Cc1ccc2c(c1)C(C(=O)N(C)c1cncc3ccccc13)CCO2

MAK-UNK-3875bbc8-1
0.308

View
CN1C[C@@H](C(=O)N(C#N)c2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O

PET-UNK-064639eb-2
0.307

View
C=CC(=O)N(C(=O)[C@H]1c2cc(Cl)ccc2OC[C@H]1C)c1cncc2ccccc12

DAR-DIA-5ff57136-1
0.307

View
C=CC(=O)N(C(=O)[C@H]1c2cc(Cl)ccc2OC[C@@H]1C)c1cncc2ccccc12

DAR-DIA-5ff57136-2
0.307

View
CN1CC(C(=O)N(C#N)c2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O

PET-UNK-064639eb-5
0.307

View
N#CN(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

PET-UNK-064639eb-3
0.306

View
N#CN(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

PET-UNK-064639eb-6
0.306

View
N#CN(C(=O)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21)c1cncc2ccccc12

PET-UNK-064639eb-1
0.306

View
N#CN(C(=O)C1CCS(=O)(=O)c2ccc(Cl)cc21)c1cncc2ccccc12

PET-UNK-064639eb-4
0.306

View
CN(C(=O)[C@@H]1CN(CS(C)(=O)=O)CC2C=CC=CC21)c1cncc2ccccc12

CYN-UNK-c04ce8cb-1
0.306

View
CN(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

MAK-UNK-3875bbc8-2
0.306

View
CN(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

WIL-UCB-7ba4ac3a-2
0.306

View
N#C/C=C/C(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

DAR-DIA-56cf811e-3
0.306

View
O=C(/C=C/C(F)(F)F)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

DAR-DIA-56cf811e-5
0.306

View
C=CS(=O)(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

JOH-UNI-50ce7ec3-1
0.305

View
CCCCc1ccc2c(c1)C(C(=O)N(CCNC1CNC1)c1cncc3ccccc13)CCO2

MAK-UNK-83e0a0b4-4
0.305

View
O=C(C1CCOc2ccc(Cl)cc21)N(NS(=O)(=O)F)c1cncc2ccccc12

JOH-UNI-ea72002d-7
0.304

View
O=C(C1CCOc2cc(Cl)ccc21)N(CCc1ccc[nH]c1=O)c1cncc2ccccc12

ALP-POS-a0a4abd7-6
0.304

View
CN(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12

ALF-EVA-a24cc7ce-2
0.302

View
C=C=CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

DAR-DIA-076fb6ea-8
0.302

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

MAT-POS-e69ad64a-3
0.301

View
CC(=O)N(C(=O)[C@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-05e51b3f-4
0.300

View
CC(=O)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-50c39ae8-1
0.300

View
O=C(/C=C/CN1CCCCC1)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

DAR-DIA-076fb6ea-12
0.299

View
N#CC#CN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

DAR-DIA-076fb6ea-5
0.299

View
Cn1c(=O)[nH]cc(CCN(C(=O)C2CCOc3cc(Cl)ccc32)c2cncc3ccccc23)c1=O

ALP-POS-a0a4abd7-7
0.298

View
NCC1COc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

MAK-UNK-8be7dca9-3
0.297

View
C=CC(=O)N(C(=O)C1=CCCc2ccc(Cl)cc21)c1cncc2ccccc12

DAR-DIA-5ff57136-5
0.297

View
Cc1cc(CCN(C(=O)C2CCOc3cc(Cl)ccc32)c2cncc3ccccc23)c[nH]c1=O

ALP-POS-a0a4abd7-9
0.297

View
C=C(F)C(=O)N(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12

NIR-THE-2069301b-1
0.295

View
N#CCN(C(=O)CN(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12)S(=O)(=O)c1ccccc1

JOH-UNI-21fd6073-1
0.295

View
O=C(Nc1cncc2ccccc12)N(CCC1CCCC1)c1cccc(Cl)c1

MIC-UNK-cdc2493e-1
0.294

View
O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)c(F)cc21

ALP-UNI-3735e77e-3
0.294

View

Discussion:

Contributor: Maksym Voznyy - Mon, 26 Oct 2020 03:05:32 +0000