Molecule Details

IND-SYN-2c708b29-1 View Submission
Cc1ccncc1-n1ccnc1C
Molecular Properties
SMILES:
Cc1ccncc1-n1ccnc1C
MW: 173.219
Fraction sp3: 0.2
HBA: 3
HBD: 0
Rotatable Bonds: 1
TPSA: 30.71
cLogP: 1.88414
Covalent Warhead: ✗
Covalent Fragment: ✗

CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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Cc1ccncc1N1C(=O)CCNC1=O

KIM-UNI-60f168f5-2
0.377

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Cc1ccncc1-n1c(=O)ccn(-c2cccc(Cl)c2)c1=O

PET-UNK-5eca9d1d-2
0.358

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Cc1ccncc1-n1cc(C#N)cc(-c2cccc(Cl)c2)c1=O

ADA-UCB-6c2cb422-5
0.333

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Cc1ccncc1N1CCN(c2cccc(Cl)c2)C1=O

JAG-UCB-cedd89ab-1
0.318

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Cc1ccncc1N1CCC(c2cccc(Cl)c2)C1=O

EDJ-MED-e66f2cc5-1
0.314

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Cc1ccncc1N1C(=O)CCN(CC(=N)N)C1=O

KIM-UNI-60f168f5-3
0.312

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Cc1ccncc1N1C(=O)CCN(CC(N)=O)C1=O

KIM-UNI-60f168f5-4
0.312

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Cc1ccncc1N1C(=O)CCN(CCC(N)=O)C1=O

KIM-UNI-60f168f5-6
0.308

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Cc1ccncc1N1C(=O)CCN(CCC(=N)N)C1=O

KIM-UNI-60f168f5-5
0.308

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CC(=O)Nc1cnccc1C

AAR-POS-d2a4d1df-3
0.306

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8
0.306

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Cc1ccncc1N1C(=O)CCN(c2cccc(Cl)c2)C1=O

PET-UNK-5eca9d1d-3
0.304

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Cc1ccncc1N1C(=O)C=C(c2cccc(Cl)c2)C1=O

VLA-UCB-00f2c2b3-5
0.304

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Cc1ccncc1-n1c(=O)c(-c2cccc(Cl)c2)cn(C)c1=O

PET-UNK-94460c07-3
0.300

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Cc1ccncc1N1C(=O)CC(c2cccc(Cl)c2)C1=O

VLA-UCB-1dbca3b4-4
0.300

View
Cc1ccncc1-n1cc(Cc2cccc(Cl)c2)nn1

ALP-POS-95b75b4d-11
0.296

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Cc1ccncc1N1CCC(c2cccc(Cl)c2)S1(=O)=O

EDJ-MED-49816e9b-4
0.296

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Cc1ccncc1N1C(=O)NC[C@@H](c2cccc(Cl)c2)C1=O

PET-UNK-eda34f30-1
0.292

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Cc1ccncc1-n1c(=O)[nH]cc(-c2cccc(Cl)c2)c1=O

PET-UNK-5eca9d1d-1
0.288

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Cc1ccncc1N1C(=O)[C@H](c2cccc(Cl)c2)CN(C)C1=O

PET-UNK-7a31b064-3
0.280

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CCn1cc(-c2cccc(Cl)c2)c(=O)n(-c2cnccc2C)c1=O

PET-UNK-94460c07-4
0.276

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Cc1ccncc1NS(C)(=O)=O

IND-SYN-2c708b29-2
0.275

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Cc1ccncc1-n1c(=O)ccc2cc(C3CC3)c(S(N)(=O)=O)cc21

STE-UNK-4e3fa4d2-1
0.273

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C=CC(=O)NC1CN(c2cc(C)cc(F)c2)C(=O)N(c2cnccc2C)C1

AGN-NEW-63f62ae9-2
0.272

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C=CC(=O)NC1CN(c2cc(C)cc(Cl)c2)C(=O)N(c2cnccc2C)C1

AGN-NEW-63f62ae9-1
0.272

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Cc1ccncc1Cn1ccccc1=O

JAN-GHE-d851b096-6
0.271

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CCN1C[C@@H](c2cccc(Cl)c2)C(=O)N(c2cnccc2C)C1=O

PET-UNK-7a31b064-4
0.269

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Cc1ccncc1-n1cc(Cc2cccc(C#N)c2)nn1

ALP-POS-95b75b4d-12
0.267

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CCCOc1cc(Cl)cc(-c2cc(=O)n(-c3cnccc3C)cc2-c2c[nH]c(=O)[nH]c2=O)c1

DAR-DIA-d6e5861b-8
0.266

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COc1cc(Cl)c(C)cc1-n1ccnc1-c1cccnc1

MAT-POS-ea426761-57
0.264

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Cc1ccncc1-n1c2c(ccc1=O)N(CC(=N)N)CCC2

KIM-UNI-60f168f5-7
0.263

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Cc1ccncc1-n1c2c(ccc1=O)N(CC(N)=O)CCC2

KIM-UNI-60f168f5-8
0.263

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Cc1cc(CC(=O)NCc2cc(Cl)c(Cl)cc2-n2ccnc2C)[nH]n1

JUL-TUD-06b2044f-125
0.260

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Cc1ccncc1-n1c(=O)c2cc(F)c(Cl)cc2n(-c2ccccc2)c1=O

MAK-UNK-9e4a73aa-31
0.260

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CC(=O)N1CCN(Cc2cccs2)C2CC(=O)N(c3cnccc3C)C21

DOU-UNK-b5326f8f-8
0.259

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Cc1ccncc1NC(=O)CC#N

ASH-SAT-43770c7d-9
0.259

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COc1cc(Cl)cc(-c2cc(=O)n(-c3cnccc3C)cc2-c2ccccc2C#N)c1

DAR-DIA-d6e5861b-10
0.258

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Cc1ccncc1-n1c2c(ccc1=O)N(CCC(=N)N)CCC2

KIM-UNI-60f168f5-9
0.256

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Cc1ccncc1-n1c2c(ccc1=O)N(CCC(N)=O)CCC2

KIM-UNI-60f168f5-10
0.256

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Cc1ccncc1-n1cc(-c2c[nH]c(=O)[nH]c2=O)c(-c2cc(Cl)cc(OCCC(F)(F)F)c2)cc1=O

DAR-DIA-d6e5861b-7
0.255

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C=CC(=O)Nc1cnccc1C

MAK-UNK-6ca90168-27
0.255

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CCCOc1cc(Cl)cc(-c2cc(=O)n(-c3cnccc3C)cc2-c2ccccc2C#N)c1

DAR-DIA-d6e5861b-6
0.253

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Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-26
0.250

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Cc1ccncc1NC(=O)NC1CCCCC1

TRY-UNI-714a760b-11
0.250

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Cc1ccncc1NC(=O)NC1CCCCC1

ALE-HEI-f28a35b5-7
0.250

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COc1ccccc1[C@@H]1CN(c2cccc(Cl)c2)C(=O)N(c2cnccc2C)C1

ADA-UCB-6c2cb422-7
0.247

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Cc1ccncc1NC(=O)CC(C)C(C)C

MAT-POS-590ac91e-11
0.246

View
Cc1ccncc1-n1cc(-c2ccccc2C#N)c(-c2cc(Cl)cc(OCCC(F)(F)F)c2)cc1=O

DAR-DIA-d6e5861b-5
0.242

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Cc1ccncc1-c1ccc(S(N)(=O)=O)cc1

WAR-XCH-b72a1bbc-4
0.241

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Cc1ccncc1NC(=O)CN1CCn2c(cnc2C)C1

BEN-DND-6de5dfa0-9
0.240

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

MAT-POS-590ac91e-15
0.239

View
CC(=O)N1CCN(C(C)C(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-10
0.239

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Cc1ccc(CC(=O)Nc2cnccc2C)cc1

JAN-GHE-83b26c96-11
0.238

View
Cc1ccncc1NC(=O)N1CCN(C)CC1

ALE-HEI-f28a35b5-17
0.238

View
Cc1ccncc1NC(=O)N1CCN(C)CC1

SCO-VAN-260d9628-1
0.238

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

MAT-POS-590ac91e-2
0.237

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

MAT-POS-590ac91e-1
0.237

View
Cc1cc(Cc2cnccc2C)n[nH]1

STE-UNK-dfade101-2
0.237

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

ERI-UCB-5b47150d-1
0.237

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

NAU-LAT-3f5f3993-2
0.235

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Cc1ccncc1NC(=N)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-6
0.235

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Cc1ccncc1N1C(=O)C(c2cccc(C#N)c2)CN1C(=O)CCl

MIC-UNK-e8a42ca9-2
0.235

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Cc1ccncc1CN1C(=O)C(=O)c2ccccc21

DAR-DIA-53551c05-4
0.235

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Cc1ccncc1-c1cc(C#N)cn(-c2cccc(Cl)c2)c1=O

ADA-UCB-6c2cb422-6
0.234

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CO[C@H](C)C(=O)N(C)c1cnccc1C

ERI-UCB-5b47150d-2
0.233

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Cc1ccncc1C1CCN(c2cccc(Cl)c2)S1(=O)=O

EDJ-MED-49816e9b-6
0.233

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Cc1ccncc1NC(=O)C1(n2cccn2)CCNCC1

MAR-TRE-67513f76-79
0.233

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CC(=O)N1CCN(C(O)c2cccs2)C2CC(=O)N(c3cnccc3C)C21

DOU-UNK-b5326f8f-4
0.233

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

EDG-MED-0da5ad92-3
0.232

View
Cc1nccn1CC(C)CNC(=O)c1cncnc1

MAR-TRE-be9ff7d2-43
0.232

View
Cc1ccncc1NC(=O)CCc1ccccn1

BEN-DND-93268d01-4
0.232

View
Cc1ccncc1NC(=O)C(C#N)CC1CC1

MAT-POS-590ac91e-14
0.232

View
Cc1ccncc1NC(=O)CN1CCCC1=O

BEN-DND-22e6b372-4
0.232

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

MAT-POS-590ac91e-27
0.232

View
Cc1ccncc1NC(=O)CC(O)C1CC1

MAT-POS-590ac91e-7
0.231

View
Cc1ccncc1N1CC(OCCc2ncnc3[nH]nnc23)C(c2cccc(Cl)c2)C1=O

VLA-UCB-00f2c2b3-3
0.231

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CC(C(=O)Nc1cnccc1C)=C1CC1

ERI-UCB-5b47150d-4
0.230

View
Cc1ccncc1NS(=O)(=O)Cc1cccc(Cl)c1

JAN-GHE-83b26c96-17
0.229

View
Cc1ccncc1N1C(=O)Cc2ccc(NC(=O)c3ncnc4[nH]ccc34)cc21

VLA-UCB-00f2c2b3-6
0.228

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Cc1ccncc1NC(=O)CN1CCCc2ccccc21

BEN-DND-93268d01-12
0.228

View
Cc1ccncc1NC(=O)CN1CCCc2ccccc21

BEN-DND-6de5dfa0-13
0.228

View
Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-93268d01-9
0.227

View
Cc1ccncc1N1C(=O)C(c2cccc(C#N)c2)CCN1C(=O)CCl

MIC-UNK-e8a42ca9-1
0.227

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Cc1ccncc1NC(=O)CN1CCCCC1

BEN-DND-93268d01-11
0.227

View
CC(=O)Nc1ccc(NCC(=O)Nc2cnccc2C)cc1

GAB-REV-70cc3ca5-21
0.227

View
Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-09b88bf4-5
0.227

View
Cc1ccncc1NC(=O)NCCBr

ALE-HEI-f28a35b5-13
0.226

View
CC(=O)N[C@@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-13
0.226

View
Cc1ccncc1NC(=O)CCCBr

ALE-HEI-f28a35b5-12
0.226

View
CC(C(=O)N(C)c1cnccc1C)=C1CC1

ERI-UCB-5b47150d-3
0.226

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Cc1ccncc1Nc1cccc(N)n1

MIH-UNI-3396182e-1
0.226

View
Cc1ccncc1-c1nc(-c2cccc(Cl)c2)no1

JAN-GHE-83b26c96-25
0.225

View
Cc1ccncc1Nc1c(Nc2cccc(Cl)c2)c(=O)c1=O

DAR-DIA-2964957d-2
0.225

View
Cc1ccncc1NC(=O)CN1CCCCC1=O

BEN-DND-22e6b372-3
0.225

View
Cc1ccncc1NC(=O)CN1CCOCC1

BEN-DND-93268d01-10
0.224

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

MAT-POS-590ac91e-26
0.224

View
Cc1ccncc1NC(=O)CCOC1CC1

MAT-POS-590ac91e-10
0.224

View
CC(=O)N1CCN(CNC(=O)c2cnccc2C)CC1

BEN-DND-6de5dfa0-26
0.224

View
Cc1ccncc1NS(=O)(=O)c1cccc(Cl)c1

JAN-GHE-83b26c96-21
0.224

View
C#CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cnccc1C

DAR-DIA-56cf811e-2
0.224

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Discussion:

Contributor: indira sen, Syngenta - Tue, 21 Apr 2020 05:54:56 +0000