Molecule Details

MAK-UNK-30aad1f1-17 View Submission
N#Cc1ccc(Nc2ccc(NC(=O)Nc3ccccc3)cn2)nc1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
N#Cc1ccc(Nc2ccc(NC(=O)Nc3ccccc3)cn2)nc1
MW: 330.351
Fraction sp3: 0.0
HBA: 5
HBD: 3
Rotatable Bonds: 4
TPSA: 102.73
cLogP: 3.73588
Covalent Warhead: ✔️
Covalent Fragment: ✗

O=C(NCCc1ccncc1)NC1CCCCC1

AAR-POS-d2a4d1df-12

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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N#Cc1ccc(NCc2ccc(NC(=O)Nc3ccccc3)cn2)nc1

MAK-UNK-30aad1f1-2
0.652

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N#Cc1ccc(Nc2cncc(NC(=O)Nc3ccccc3)c2)nc1

MAK-UNK-30aad1f1-16
0.623

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

MAK-UNK-30aad1f1-15
0.568

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

MAK-UNK-30aad1f1-9
0.568

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N#Cc1ccc(Nc2ccc(NC(=O)Nc3cccnc3)cc2)nc1

MAK-UNK-30aad1f1-12
0.563

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

MAK-UNK-30aad1f1-3
0.541

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

MAK-UNK-30aad1f1-4
0.481

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N#Cc1ccc(Nc2ccccc2NC(=O)Nc2cccnc2)nc1

MAK-UNK-30aad1f1-14
0.481

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N#Cc1ccc(Nc2cccc(NC(=O)Nc3cccnc3)c2)nc1

MAK-UNK-30aad1f1-8
0.474

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N#Cc1ccc(NCc2ccc(NC(=O)Nc3cccnc3)cc2)nc1

MAK-UNK-30aad1f1-7
0.463

View
O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11
0.429

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

ANN-UNI-26382800-3
0.426

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

JOH-UNK-14e6adc5-2
0.426

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

PET-SGC-0f1d26ed-1
0.421

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N#Cc1ccc(NCc2ccccc2NC(=O)Nc2cccnc2)nc1

MAK-UNK-30aad1f1-1
0.407

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

PET-SGC-0f1d26ed-2
0.400

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Cc1ccc(OCC(=O)Nc2ccc(C#N)cn2)cc1

PET-SGC-cb62ec31-1
0.397

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N#Cc1ccc(NCc2cccc(NC(=O)Nc3cccnc3)c2)nc1

MAK-UNK-30aad1f1-6
0.391

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

MAK-UNK-129dcd6f-17
0.383

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

MAK-UNK-129dcd6f-8
0.383

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Nc1cncc(NC(=O)Nc2ccccc2)c1

SID-ELM-2583a2cd-5
0.362

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Cc1ncncc1NC(=O)Nc1ccccc1

HAN-NEW-5f56c3bc-1
0.361

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

SID-ELM-b654bfa2-2
0.360

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

SID-ELM-8b394441-6
0.360

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CNc1cncc(NC(=O)Nc2ccccc2)c1

SID-ELM-2583a2cd-6
0.357

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C=Cc1ccc(Nc2ccc(NC(=O)Nc3cccnc3)cc2)nc1

MAK-UNK-10dfa458-16
0.354

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

SID-ELM-8b394441-5
0.351

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

SID-ELM-8b394441-7
0.351

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

SID-ELM-2583a2cd-7
0.347

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N#Cc1cccc(NC(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-2
0.347

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N#Cc1cccc(NC(=O)Nc2cccnc2)c1

ANN-UNI-26382800-4
0.347

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N#Cc1cccc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-1
0.347

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N#Cc1cccc(NC(=O)Nc2cccnc2)c1

DAR-DIA-23aa0b97-5
0.347

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N#Cc1ccc(NC(=O)Nc2cccnc2)o1

DAR-DIA-842b4336-9
0.342

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O=C(Nc1ccccc1)Nc1ccc(C(=O)NCCc2c[nH]c3ccc(F)cc23)nc1

MAK-UNK-37f1d6fa-2
0.340

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N#Cc1cncc(NC(=O)Nc2cccnc2)c1

CHR-SOS-363cfb78-1
0.333

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O=C(Nc1ccccc1)Nc1cccnc1F

SID-ELM-8b394441-1
0.333

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O=C(Nc1ccccc1)Nc1ccc(-c2nnc(CN3CCC=C(F)C3)s2)nc1

MAK-UNK-ae34c249-3
0.333

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O=C(Nc1ccccc1)Nc1cccnc1Cl

SID-ELM-8b394441-3
0.333

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O=C(Nc1ccccc1)Nc1cncc2nccnc12

SID-ELM-2583a2cd-11
0.329

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O=C(Nc1ccccc1)Nc1cncc2ncncc12

SID-ELM-2583a2cd-17
0.329

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O=C(Nc1ccccc1)Nc1cncc2[nH]ncc12

SID-ELM-2583a2cd-10
0.329

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N#Cc1ccc(NS(=O)(=O)/C=C/c2ccc(Cl)cc2)nc1

MAK-UNK-752736de-7
0.329

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

SID-ELM-b654bfa2-1
0.329

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Cc1ccncc1NC(=O)Nc1ccccc1

TRY-UNI-714a760b-4
0.329

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Cc1ccncc1NC(=O)Nc1ccccc1

ALE-HEI-f28a35b5-1
0.329

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.328

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C=CC(=O)N1CCN(S(=O)(=O)c2ccccc2-c2ccc(Nc3ccc(C#N)cn3)cc2)CC1

JAN-GHE-bf40f168-2
0.327

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O=C(Nc1ccccc1)Nc1cnc2ccc([N+](=O)[O-])cc2n1

ROD-LAS-d5538ff9-9
0.325

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O=C(Nc1ccccc1)Nc1cncc2[nH]cnc12

SID-ELM-2583a2cd-9
0.325

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O=C(Nc1ccccc1)Nc1ccc(N2CCN(C(=O)Cc3c[nH]c4ncccc34)CC2)nc1

MAK-UNK-de8f6d00-8
0.323

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

SID-ELM-b654bfa2-3
0.321

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Cc1c(N)cncc1NC(=O)Nc1ccccc1

TRY-UNI-714a760b-8
0.320

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C=CC(=O)N1C[C@H]2CN(S(=O)(=O)c3ccccc3-c3ccc(Nc4ccc(C#N)cn4)cc3)C[C@H]2C1

JAN-GHE-bf40f168-4
0.317

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N#Cc1cc(Cl)cc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-2
0.316

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C=CC(=O)NC1CN(S(=O)(=O)c2ccccc2-c2ccc(Nc3ccc(C#N)cn3)cc2)C1

JAN-GHE-bf40f168-6
0.314

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C=CC(=O)N1CC(NS(=O)(=O)c2ccccc2-c2ccc(Nc3ccc(C#N)cn3)cc2)C1

JAN-GHE-bf40f168-5
0.314

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O=C(Nc1ccccc1)Nc1c(Cl)ncc2ncncc12

SID-ELM-8b394441-8
0.313

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O=C(Nc1ccccc1)Nc1c(F)ncc2ncncc12

SID-ELM-b654bfa2-22
0.313

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O=C(Nc1ccccc1)Nc1cncc2nccn12

SID-ELM-2583a2cd-14
0.312

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Cc1ccc(/C=C/S(=O)(=O)Nc2ccc(C#N)cn2)cc1

MAK-UNK-752736de-11
0.312

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

WIL-UNI-5578df48-12
0.312

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

WIL-UNI-5578df48-15
0.312

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N#Cc1ncc(N2CCOCC2)cc1C(=O)Nc1ccccc1

JOH-UNI-522b0723-10
0.310

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O=C(Nc1ccccc1)Nc1cncc2ncccc12

SID-ELM-2583a2cd-20
0.309

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O=C(Nc1ccccc1)Nc1c(F)ncc2[nH]cnc12

SID-ELM-b654bfa2-19
0.309

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O=C(Nc1ccccc1)Nc1c(F)ncc2nccn12

SID-ELM-b654bfa2-6
0.309

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O=C(Nc1ccccc1)Nc1c(Cl)ncc2[nH]cnc12

SID-ELM-8b394441-13
0.309

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CC(Br)NC(=O)Nc1ccccc1

MAX-MCD-16e3709a-1
0.308

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

MAK-UNK-129dcd6f-6
0.308

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CNC(=O)Nc1ccncc1NC(=O)Nc1ccccc1

WIL-UNI-5578df48-10
0.308

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Cc1ccncc1NC(=O)c1ccncc1NC(=O)Nc1ccccc1

MAK-UNK-129dcd6f-15
0.306

View
O=C(Nc1ccccc1)Nc1c(F)ncc2nccnc12

SID-ELM-b654bfa2-7
0.305

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

SID-ELM-8b394441-14
0.305

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O=C(Nc1ccccc1)Nc1c(Cl)ncc2nccnc12

SID-ELM-8b394441-15
0.305

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CC1COCCN1c1cnc(C#N)c(C(=O)Nc2ccccc2)c1

JOH-UNI-522b0723-12
0.304

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CC1CN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)CCN1

JOH-UNI-522b0723-8
0.304

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N#Cc1cncc(NC(=O)Nc2cccnc2)c1Oc1ccccc1

CHR-SOS-363cfb78-3
0.303

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N#Cc1ccc(NC(=O)CC2(c3cccc(Cl)c3)CCCCC2)nc1

WAR-XCH-72a8c209-1
0.303

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N#Cc1cc(C(=O)Nc2ccccc2)c(N)nc1SCC(N)=O

MAR-TRE-0fda4e82-84
0.302

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CCNc1ncc(C#N)cc1NC(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-1
0.302

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O=C(Nc1ccccc1)Nc1c(Cl)ncc2ncccc12

SID-ELM-8b394441-9
0.301

View
O=C(Nc1ccccc1)Nc1c(F)ncc2ncccc12

SID-ELM-b654bfa2-4
0.301

View
O=C(Nc1ccccc1)Nc1c(F)ncc2[nH]ccc12

SID-ELM-b654bfa2-17
0.301

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

SID-ELM-b654bfa2-18
0.301

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O=C(Nc1ccccc1)Nc1c(Cl)ncc2[nH]ccc12

SID-ELM-8b394441-10
0.301

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O=C(Nc1ccccc1)Nc1c(Cl)ncc2nccn12

SID-ELM-8b394441-12
0.301

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CC1OCCN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)C1C

JOH-UNI-522b0723-13
0.301

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CC1CN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)CCO1

JOH-UNI-522b0723-11
0.301

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N#Cc1cccc(NC(=O)Nc2cncc(N)c2)c1

DAR-DIA-23aa0b97-8
0.300

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

MAK-UNK-129dcd6f-7
0.299

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

MAR-TRE-9d18ae8c-52
0.299

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

MAK-UNK-10dfa458-31
0.299

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CC1NCCN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)C1C

JOH-UNI-522b0723-7
0.298

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CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1

AAR-UNI-c25c2f1e-40
0.296

View
O=C(Nc1ccccc1)Nc1cncn2nccc12

SID-ELM-2583a2cd-22
0.296

View
O=C(Nc1ccccc1)Nc1cnccc1Cc1ccccc1

WIL-UNI-5578df48-11
0.296

View
O=C(Nc1ccccc1)Nc1cncc2[nH]ccc12

SID-ELM-2583a2cd-8
0.296

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COc1cccc(NC(=O)Nc2cccc(C#N)c2)c1

ANN-UNI-26382800-6
0.295

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C/C(O)=C(/C#N)C(=O)Nc1ccccc1

JOH-SUS-bab12148-1
0.294

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Discussion:

Contributor: Maksym Voznyy - Fri, 27 Mar 2020 15:30:33 +0000