Molecule Details

BEN-DND-61647d40-10 View Submission
C=C(C(=O)Nc1cncc(C#N)c1)c1cccnc1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
C=C(C(=O)Nc1cncc(C#N)c1)c1cccnc1
MW: 250.09
Fraction sp3: 0.0
HBA: 4
HBD: 1
Rotatable Bonds: 3
TPSA: 78.67
cLogP: 2.0
Covalent Warhead: ✗
Covalent Fragment: ✗

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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

CHR-SOS-363cfb78-1
0.562

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N#Cc1cncc(NC(=O)Cc2cccnc2)c1

DAR-DIA-23aa0b97-6
0.552

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C=C(C(=O)Nc1ccccc1)c1cccnc1

BEN-DND-031a96cc-8
0.532

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N#Cc1cncc(NC(=O)[C@@]2(c3cccnc3)CO2)c1

BEN-DND-61647d40-9
0.507

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C=C(C(=O)Nc1cccc(Cl)c1)c1cccnc1

BEN-DND-61647d40-20
0.500

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N#C/N=C(/Nc1cccnc1)Nc1cncc(C#N)c1

JAN-UNI-2e92c4b1-2
0.479

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

CHR-SOS-363cfb78-2
0.432

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N#Cc1cncc(NC(=O)Nc2c[nH]c3ncccc23)c1

DAR-DIA-23aa0b97-10
0.432

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N#Cc1cncc(NC(=O)Cc2c[nH]c3ncccc23)c1

DAR-DIA-23aa0b97-2
0.427

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N#Cc1cncc(NC(=O)Nc2cncc(N)c2)c1

DAR-DIA-23aa0b97-9
0.426

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N#Cc1cncc(NC(=O)Cc2cnccn2)c1

BEN-DND-61647d40-21
0.425

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N#Cc1cncc(Nc2c(Nc3cccnc3)c(=O)c2=O)c1

JAN-UNI-2e92c4b1-1
0.417

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N#Cc1cncc(NC(=O)Cc2cncc3cnccc23)c1

BEN-DND-61647d40-5
0.412

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

DAR-DIA-23aa0b97-17
0.400

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N#Cc1cncc(NC(=O)Cc2cncc3ccncc23)c1

BEN-DND-61647d40-6
0.390

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N#Cc1cncc(NC(=O)Cc2cncc(N)c2)c1

DAR-DIA-23aa0b97-7
0.382

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N#Cc1cncc(NC(=O)Cn2nnc3ccccc32)c1

BEN-DND-61647d40-2
0.376

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N#Cc1cncc(NC(=O)Cn2ncc3ccccc32)c1

BEN-DND-61647d40-1
0.369

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N#Cc1cncc(NC(=O)Cn2c(=O)[nH]c3ccccc32)c1

BEN-DND-61647d40-4
0.368

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

DAR-DIA-23aa0b97-5
0.365

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

ANN-UNI-26382800-4
0.365

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

WAR-XCH-eb7b662f-1
0.365

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

JOR-UNI-61e7b1d5-2
0.365

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N#Cc1cncc(NC(=O)Cn2cnc3ccccc32)c1

BEN-DND-61647d40-3
0.365

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N#Cc1cccc(NC(=O)Cc2cccnc2)c1

DAR-DIA-23aa0b97-4
0.351

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

WAR-XCH-eb7b662f-2
0.351

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

ANN-UNI-26382800-3
0.347

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

JOH-UNK-14e6adc5-2
0.347

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.333

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

ANN-UNI-26382800-5
0.329

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N#Cc1ccc(CC(C#N)C(=O)Nc2cccnc2)cc1

MAR-TRE-2fd8122f-69
0.325

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CC(=O)C(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-3
0.323

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C=CC(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-2
0.323

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N#Cc1cnc(O)c(NC(=O)Cc2cccnc2)c1

BEN-DND-61647d40-7
0.321

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

JOR-UNI-61e7b1d5-1
0.318

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N#Cc1ccc(O)c(NC(=O)Cc2cccnc2)c1

BEN-DND-61647d40-8
0.316

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

DAR-DIA-23aa0b97-8
0.316

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O=C(Nc1cccnc1)Nc1cncc(Cl)c1

DAR-DIA-23aa0b97-15
0.315

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Cc1nc(C#N)n(C)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-26
0.312

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

DAR-DIA-842b4336-9
0.308

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O=C(CC(=O)Nc1cccnc1)Nc1cccnc1

MAR-TRE-67513f76-81
0.308

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

MAK-UNK-30aad1f1-6
0.301

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C#Cc1cccc(NC(=O)CC(=O)Nc2cccnc2)c1

MAR-TRE-2fd8122f-57
0.300

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

MAK-UNK-30aad1f1-7
0.300

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

JOR-UNI-61e7b1d5-7
0.300

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N#Cc1cccc(N(CCC2CC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-9
0.300

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N#Cc1ccc(NC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-5
0.299

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.299

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

MAK-UNK-30aad1f1-3
0.295

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N#Cc1ccccc1NC(=O)Cc1cccnc1

ANT-DIA-3c79be55-2
0.295

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

MAK-UNK-10dfa458-24
0.292

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

MAK-UNK-30aad1f1-8
0.292

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Cn1c(C#N)nc(Cc2cccc(Cl)c2)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-29
0.292

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

MAK-UNK-30aad1f1-12
0.291

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O=C(Nc1cccnc1)c1cccc(Cl)c1

CHR-SOS-7098f804-12
0.289

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CC(C)(C#N)c1cccc(NC(=O)Nc2cccnc2)c1

WIL-UNI-5578df48-19
0.289

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N#Cc1cccc(N(CCN2CCCCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-30
0.289

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CCNc1cc(NC(=O)C(C)NC(=O)Nc2cccnc2)c(C#N)cn1

MAK-UNK-51bb34f9-2
0.289

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N#Cc1coc(NC(=O)Nc2cccnc2)n1

DAR-DIA-842b4336-6
0.287

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N#Cc1ccc(CC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-14
0.287

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

MAK-UNK-30aad1f1-16
0.287

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

MAK-UNK-30aad1f1-1
0.287

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O=C(Nc1cccnc1)c1cc(C(=O)Nc2cccnc2)cc([N+](=O)[O-])c1

KEI-TRE-d5e2018a-90
0.286

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Cc1ccncc1NC(=O)Cc1cncc(C#N)c1

TRY-UNI-2eddb1ff-1
0.286

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N#Cc1cccc(N(CC2CCCCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-20
0.284

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O=C(NCc1cccc(NC(=O)c2cccnc2)c1)c1cncnc1

MAR-TRE-4f781e27-2
0.284

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N#Cc1cccc(N(CCN2CCOCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-16
0.283

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Cc1nnc(CC(=O)Nc2cccnc2)s1

ALE-HEI-f28a35b5-5
0.282

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C[C@H](C(=O)Nc1cccnc1)C1CCCCC1

MED-UNK-e6e8ef8a-1
0.282

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

JOR-UNI-61e7b1d5-18
0.281

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CCNc1cc(NC(=O)CNC(=O)Nc2cccnc2)c(C#N)cn1

MAK-UNK-51bb34f9-3
0.281

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

MAK-UNK-30aad1f1-14
0.281

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N#Cc1cnc(CC(=O)Nc2cccnc2)o1

DAR-DIA-842b4336-15
0.280

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CS(=O)(=O)NCCc1ccc(C#N)cc1NC(=O)Nc1cccnc1

WAR-XCH-6eb0722e-1
0.280

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CCC(=O)Nc1cccnc1

JOH-IMS-62aeb97d-5
0.279

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O=C(Nc1cccnc1)c1cc(Cl)ccc1O

CHR-SOS-7098f804-11
0.278

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

JOR-UNI-61e7b1d5-8
0.278

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N#Cc1cccc(N(CN2CCNCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-12
0.278

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O=C(Nc1cccnc1)N1CCNCC1

JOH-IMS-62aeb97d-4
0.276

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N#Cc1cccc(N(CN2CCC(O)CC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-5
0.276

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CN1CCN(CN(C(=O)Nc2cccnc2)c2cccc(C#N)c2)CC1

JOR-UNI-61e7b1d5-14
0.276

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CN1CCN(CCN(C(=O)Nc2cccnc2)c2cccc(C#N)c2)CC1

JOR-UNI-61e7b1d5-28
0.276

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N#Cc1cccc(N(CN2CCOCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-3
0.276

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O=C(CC1(c2cccnc2)CCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-5
0.275

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N#Cc1cncc(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-a9136c7b-39
0.275

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

CHR-SOS-363cfb78-3
0.275

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

TRY-UNI-714a760b-24
0.274

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N#Cc1cn(CC(=O)Nc2cccnc2)c(=O)[nH]c1=O

MAR-TRE-2fd8122f-68
0.273

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N#Cc1cccc(N(CCN2CCNCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-26
0.273

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CC(=O)C(C)c1cccnc1

MAK-UNK-2c1752f0-2
0.273

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

DAR-DIA-23aa0b97-18
0.272

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O=C(N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O)c1cccnc1

MAR-TRE-e86a56b5-35
0.271

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CC(C)c1ccc(C(N)=O)cc1NC(=O)Nc1cccnc1

IAN-BAS-df1706d7-1
0.271

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O=C(O)c1cccc(N(C(=O)Nc2cccnc2)c2ccccc2)c1

EMI-TUK-a58865cc-3
0.271

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O=C(Nc1cccnc1)Oc1ccccc1

SAN-PRS-52b81272-3
0.270

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N#Cc1cccc(N(CCN2CCC(O)CC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-24
0.270

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CC1CCN(CN(C(=O)Nc2cccnc2)c2cccc(C#N)c2)CC1

JOR-UNI-61e7b1d5-22
0.270

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N#Cc1cccc(NC(=O)C(=O)c2cncc3ccccc23)c1

MAK-UNK-6ca90168-25
0.270

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

MAK-UNK-10dfa458-31
0.270

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O=C(Cc1cncc(Cl)c1)Nc1cccnc1

DAR-DIA-23aa0b97-16
0.269

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Discussion:

Contributor: Benjamin Perry, DNDi - Mon, 11 May 2020 16:24:27 +0000