Molecule Details

SID-ELM-2583a2cd-21 View Submission
O=C(CC1CCCCC1)Nc1cncc2ncccc12
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(CC1CCCCC1)Nc1cncc2ncccc12
MW: 269.348
Fraction sp3: 0.44
HBA: 3
HBD: 1
Rotatable Bonds: 3
TPSA: 54.88
cLogP: 3.5387
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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Nc1cncnc1

AAR-POS-d2a4d1df-18

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

AAR-POS-d2a4d1df-20

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O=C(CC1CCCCC1)Nc1cncc2ncncc12

SID-ELM-2583a2cd-13
0.611

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O=C(CC1CCCCC1)Nc1c(Cl)ncc2ncccc12

SID-ELM-8b394441-20
0.558

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O=C(CC1CCCCC1)Nc1c(F)ncc2ncccc12

SID-ELM-b654bfa2-10
0.538

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O=C(CC1CCCCC1)Nc1cncc2nccnc12

SID-ELM-2583a2cd-3
0.533

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O=C(CC1CCCCC1)Nc1cncc2[nH]ccc12

SID-ELM-2583a2cd-1
0.513

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O=C(CC1CCCCC1)Nc1cncc2[nH]ncc12

SID-ELM-2583a2cd-12
0.513

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ncccc12

MAT-POS-f7918075-3
0.506

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ncccc12

MIC-UNK-08cd9c58-1
0.506

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O=C(CC1CCCCC1)Nc1cccnc1F

SID-ELM-8b394441-2
0.500

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O=C(CC1CCCCC1)Nc1cccnc1Cl

SID-ELM-8b394441-4
0.500

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O=C(CC1CCCCC1)Nc1cnccc1CO

CHA-KIN-ceadbd93-2
0.493

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Cc1ccncc1NC(=O)CC1CCCCC1

TRY-UNI-714a760b-10
0.486

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Cc1ccncc1NC(=O)CC1CCCCC1

ALE-HEI-f28a35b5-6
0.486

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Cc1ccncc1NC(=O)CC1CCCCC1

EDG-MED-0da5ad92-4
0.486

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O=C(Nc1ccccc1)Nc1cncc2ncccc12

SID-ELM-2583a2cd-20
0.474

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9
0.458

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O=C(CC1CCCCC1)Nc1cccnc1

FRA-FAC-9ed5a63a-1
0.458

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O=C(CC1CCCCC1)Nc1cccnc1

AAR-POS-d2a4d1df-13
0.458

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O=C(CC1CCCCC1)Nc1cccnc1-c1cc2ccccc2o1

MED-UNK-e6e8ef8a-8
0.453

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Cc1c(N)cncc1NC(=O)CC1CCCCC1

TRY-UNI-714a760b-1
0.453

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O=C(CC1CCCCC1)Nc1cncn2nccc12

SID-ELM-2583a2cd-4
0.444

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O=C(CC1CCCCC1)Nc1cncc2[nH]cnc12

SID-ELM-2583a2cd-18
0.432

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O=C(CC1CCCCC1)Nc1cnccc1CCNC(=O)NC1CCCCC1

DAR-DIA-03336633-5
0.422

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Nc1cnc(F)c(NC(=O)CC2CCCCC2)c1

SID-ELM-b654bfa2-21
0.416

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Nc1cnc(Cl)c(NC(=O)CC2CCCCC2)c1

SID-ELM-8b394441-16
0.410

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O=C(CC1CCCCC1)Nc1cnccc1CNC(=O)NCO

CHA-KIN-ceadbd93-6
0.407

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O=C(CC1CCCCC1)Nc1cccnc1S(=O)(=O)NCCc1ccccc1

MAK-UNK-b2c98f02-1
0.407

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O=C(CC1CCCCC1)Nc1c(Cl)ncc2ncncc12

SID-ELM-8b394441-19
0.405

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CNc1cnc(F)c(NC(=O)CC2CCCCC2)c1

SID-ELM-b654bfa2-8
0.400

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CNc1cnc(Cl)c(NC(=O)CC2CCCCC2)c1

SID-ELM-8b394441-17
0.395

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CN(C)c1cnc(F)c(NC(=O)CC2CCCCC2)c1

SID-ELM-b654bfa2-9
0.395

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Nc1cncc(NC(=O)CC2CCCCC2)c1

SID-ELM-2583a2cd-16
0.395

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O=C(CC1CCCCC1)Nc1c(Cl)ncc2nccnc12

SID-ELM-8b394441-26
0.393

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CN(C)c1cnc(Cl)c(NC(=O)CC2CCCCC2)c1

SID-ELM-8b394441-18
0.390

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O=C(CC1CCCCC1)Nc1c(F)ncc2ncncc12

SID-ELM-b654bfa2-16
0.388

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O=C(CC1CCCCC1)Nc1cncc2nccn12

SID-ELM-2583a2cd-2
0.386

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CNc1cncc(NC(=O)CC2CCCCC2)c1

SID-ELM-2583a2cd-19
0.385

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O=C(CC1CCCCC1)Nc1cnccc1S(=O)(=O)NCCc1ccccc1

MAK-UNK-b2c98f02-2
0.383

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O=C(CC1CCCCC1)Nc1c(F)ncc2nccnc12

SID-ELM-b654bfa2-15
0.376

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O=C(CC1CCCCC1)Nc1c(Cl)ncc2[nH]ccc12

SID-ELM-8b394441-21
0.376

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O=C(CC1CCCCC1)Nc1c(Cl)ncc2[nH]ncc12

SID-ELM-8b394441-25
0.376

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CN(C)c1cncc(NC(=O)CC2CCCCC2)c1

SID-ELM-2583a2cd-15
0.375

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O=C(CC1CCCCC1)Nc1c(F)ncc2[nH]ccc12

SID-ELM-b654bfa2-11
0.360

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O=C(CC1CCCCC1)Nc1c(F)ncn2nccc12

SID-ELM-b654bfa2-12
0.356

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O=C(CC1CCCCC1)Nc1cncc(S(=O)(=O)NCCc2ccccc2)c1

MAK-UNK-b2c98f02-4
0.354

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O=C(CC1CCCCC1)Nc1c(Cl)ncn2nccc12

SID-ELM-8b394441-22
0.352

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O=C(CC1CCCCC1)Nc1c(F)ncc2nccn12

SID-ELM-b654bfa2-13
0.349

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O=C(CC1CCCCC1)Nc1c(Cl)ncc2[nH]cnc12

SID-ELM-8b394441-24
0.341

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O=C(CC1CCCCC1)Nc1c(F)ncc2[nH]ncc12

SID-ELM-b654bfa2-14
0.341

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O=C(CC1CCCCC1)Nc1c(Cl)ncc2nccn12

SID-ELM-8b394441-23
0.341

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O=C(CC1CCCCC(Cl)C1O)Nc1cncc2ccccc12

MAK-UNK-c749d764-26
0.337

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O=C(CC1CCCCC1)Nc1c(F)ncc2[nH]cnc12

SID-ELM-b654bfa2-20
0.330

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O=C(CC1CCCC(Cl)C1O)Nc1cncc2ccccc12

MAK-UNK-c749d764-12
0.326

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CCC1CCCC(CC(=O)Nc2cncc3ccccc23)C1O

MAK-UNK-c749d764-2
0.326

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O=C(CC1CCCC(Cl)C1O)Nc1cncc2ccccc12

MAK-UNK-ffc90da7-2
0.326

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O=C(CC1CCCCC1)N(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

VLA-UCB-34f3ed0c-6
0.324

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O=C(CC1CCCCC1)Nc1ccc(S(=O)(=O)NCCc2ccccc2)nc1

MAK-UNK-b2c98f02-3
0.323

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N#Cc1cccc(NC(=O)Cc2cncc3ncccc23)c1

DAR-DIA-23aa0b97-18
0.323

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COc1ccc(Cl)cc1N(CCC1CCCCC1)C(=O)Nc1cncc2ccccc12

ADA-UCB-dc2b944c-2
0.318

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Cc1ccncc1NC(=O)CC1CCCNC1

EDG-MED-0da5ad92-9
0.318

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O=C(Nc1cncc2ccccc12)N(CCC1CCCCC1)c1cc(Cl)ccc1O

ADA-UCB-dc2b944c-3
0.317

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O=C(Nc1cncc2ccccc12)N(CCC1CCCCC1)c1cc(Cl)ccc1Cl

ADA-UCB-dc2b944c-17
0.317

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O=C(Nc1cncc2ccccc12)N(CCC1CCCCC1)c1cccc(Cl)c1

EDJ-MED-c314995a-1
0.317

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O=C(Nc1cncc2ccccc12)N(CCC1CCCCC1)c1cccc(Cl)c1

VLA-UCB-05e51b3f-14
0.317

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

MAK-UNK-c749d764-8
0.312

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CSC1CCCC(CC(=O)Nc2cncc3ccccc23)C1O

MAK-UNK-c749d764-4
0.309

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O=C(Nc1cncc2ccccc12)C(CCC1CCCCC1)c1cccc(Cl)c1

MIC-UNK-c66144cb-3
0.308

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O=C(Nc1cncc2ccccc12)C(CCC1CCCCC1)c1cccc(Cl)c1

ALP-POS-3b848b35-4
0.308

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O=C(CC1CCCC(C2CC2)C1O)Nc1cncc2ccccc12

MAK-UNK-c749d764-1
0.305

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O=C(C[C@H]1CC[C@@H](F)CC1)Nc1cccnc1

MED-UNK-e6e8ef8a-2
0.305

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O=C(CC1CCC(F)CC1)Nc1cccnc1

FRA-FAC-9ed5a63a-2
0.305

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C[C@H]1CC[C@H](CC(=O)Nc2cccnc2)CC1

MED-UNK-e6e8ef8a-3
0.305

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O=C(NCC1CCCCC1)c1cccnc1

SAN-PRS-52b81272-1
0.300

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O=C(Nc1cncc2ccccc12)N(CC1CCCCC1)c1cccc(Cl)c1

MIC-UNK-bcd487e9-2
0.294

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O=C1CC(Oc2cc(Cl)cc(N(CCC3CCCCC3)C(=O)Nc3cncc4ccccc34)c2)N1

MAT-POS-53907a1c-3
0.293

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CCNc1ncc(C#N)cc1N(CCC1CCCCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-19
0.292

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Cc1ccncc1NC(=O)N(CCC1CCCCC1)c1cccc(Cl)c1

MAT-POS-136e7878-1
0.290

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N#Cc1cccc(N(CCC2CCCCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-18
0.290

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Cc1ccncc1NC(=O)CC1CC2CC2C1

MAT-POS-590ac91e-23
0.289

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O=C(Nc1cccnc1)N(CCC1CCCCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-12
0.286

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Cc1ccncc1NC(=O)CC1CC2(CC2)C1

MAT-POS-590ac91e-24
0.286

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

MIC-UNK-cdc2493e-1
0.284

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O=C(CC1C[C@@H]2CC[C@@H](C1)N2)Nc1cccnc1-n1cncn1

MAR-TRE-3e4e6814-53
0.284

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O=C(CCn1cnc2ccccc21)Nc1cccc2ncccc12

TAT-ENA-80bfd3e5-19
0.284

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O=C(Nc1cccnc1)NC1CCCCC1

ALE-HEI-f28a35b5-8
0.284

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O=C(Nc1cncc2ccccc12)N(OCC1CCCCC1)c1cccc(Cl)c1

PET-UNK-a17c93d1-1
0.280

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CC(=O)Nc1cnccc1CCNC(=O)NC1CCCCC1

CES-WAB-18e74d70-1
0.280

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CC(=O)Nc1cnccc1CCNC(=O)NC1CCCCC1

PET-SGC-c429dc17-1
0.280

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COCCn1cc(CC(=O)NC2CCCCC2)c2cccnc21

MAR-TRE-3159af1a-49
0.278

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Cc1ccncc1NC(=O)NC1CCCCC1

TRY-UNI-714a760b-11
0.277

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O=C(C[C@H]1CCCC[C@H]1O)Nc1cccnc1

MED-UNK-e6e8ef8a-5
0.277

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Cc1ccncc1NC(=O)NC1CCCCC1

ALE-HEI-f28a35b5-7
0.277

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Cc1ccncc1NC(=O)CNc1ccnc2ccccc12

GAB-REV-70cc3ca5-4
0.277

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COc1cc(Cl)cc(N(CCC2CCCCC2)C(=O)Nc2cnccc2C)c1

MAT-POS-136e7878-2
0.276

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O=C(Nc1ccccc1)Nc1cncc2ncncc12

SID-ELM-2583a2cd-17
0.276

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

DAR-DIA-03336633-7
0.275

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O=C(Nc1cncc2ccccc12)[C@@]1(CCC2CCCCC2)CCOc2ccc(Cl)cc21

VLA-UCB-05e51b3f-13
0.274

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O=C(Nc1cncc2ccccc12)[C@]1(CCC2CCCCC2)CCOc2ccc(Cl)cc21

VLA-UCB-50c39ae8-10
0.274

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O=C(Nc1cncc2ccccc12)C1(CCC2CCCCC2)CCOc2ccc(Cl)cc21

DAR-DIA-6a508060-9
0.274

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O=C(CCl)N(c1ccc(C2CCCCC2)nc1)c1ccc2ncccc2c1

IAN-BAS-b0010df8-1
0.273

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Discussion:

Contributor: Sidney Elmer, Elmer - Wed, 15 Apr 2020 17:21:10 +0000