Molecule Details

KIM-UNI-60f168f5-5 View Submission
Cc1ccncc1N1C(=O)CCN(CCC(=N)N)C1=O
Molecular Properties
SMILES:
Cc1ccncc1N1C(=O)CCN(CCC(=N)N)C1=O
MW: 275.312
Fraction sp3: 0.38
HBA: 4
HBD: 2
Rotatable Bonds: 4
TPSA: 103.38
cLogP: 0.87479
Covalent Warhead: ✗
Covalent Fragment: ✗

imine

imine

acyclic C=N-H

Imine 3

CCC(=N)N

AAR-POS-d2a4d1df-17

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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

KIM-UNI-60f168f5-6
0.825

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

KIM-UNI-60f168f5-3
0.717

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

KIM-UNI-60f168f5-4
0.661

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

KIM-UNI-60f168f5-9
0.463

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NC(=O)CCN1CCC(=O)N(c2cncc3c2CCNC3)C1=O

KIM-UNI-60f168f5-11
0.439

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Cc1ccncc1N1C(=O)CCNC1=O

KIM-UNI-60f168f5-2
0.438

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

PET-UNK-5eca9d1d-3
0.416

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

KIM-UNI-60f168f5-10
0.393

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

KIM-UNI-60f168f5-7
0.386

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

PET-UNK-7a31b064-4
0.356

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

KIM-UNI-60f168f5-8
0.353

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

VLA-UCB-1dbca3b4-4
0.341

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

PET-UNK-7a31b064-3
0.337

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

PET-UNK-eda34f30-1
0.318

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Cc1ccncc1N1CCN(c2cccc(Cl)c2)C1=O

JAG-UCB-cedd89ab-1
0.309

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Cc1ccncc1-n1ccnc1C

IND-SYN-2c708b29-1
0.308

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Cc1ccncc1NC(=O)CN1CCN(C)CC1=O

BEN-DND-22e6b372-2
0.301

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Cc1ccncc1NC(=O)CN1CCCC1=O

BEN-DND-22e6b372-4
0.300

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

DOU-UNK-b5326f8f-8
0.299

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

VLA-UCB-00f2c2b3-5
0.298

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O=C1CCN(Cc2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

DAR-DIA-b80f1cd7-2
0.295

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Cc1ccncc1NC(=O)CN1CCCCC1=O

BEN-DND-22e6b372-3
0.293

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Cc1ccncc1N1CCC(c2cccc(Cl)c2)C1=O

EDJ-MED-e66f2cc5-1
0.291

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Cc1ccncc1NC(=O)CCCCC(=N)N

PET-SGC-6e7c5dc0-1
0.289

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

AGN-NEW-63f62ae9-1
0.284

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

VLA-UCB-00f2c2b3-6
0.282

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Cc1ccncc1NC(=O)CN1CCN(C)C(=O)C1

BEN-DND-6de5dfa0-5
0.280

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

PET-UNK-5eca9d1d-2
0.279

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

MIC-UNK-e8a42ca9-2
0.278

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Cc1ccncc1-n1cc(Cc2cccc(Cl)c2)nn1

ALP-POS-95b75b4d-11
0.276

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

EDJ-MED-49816e9b-4
0.276

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

STE-UNK-4e3fa4d2-1
0.272

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

AGN-NEW-63f62ae9-2
0.271

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Cc1ccncc1NC(=O)CCN1CCCc2ccc(S(N)(=O)=O)cc21

PET-SGC-05cff2e1-1
0.270

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

MIC-UNK-e8a42ca9-1
0.270

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Cc1ccncc1NC(=O)CCCBr

ALE-HEI-f28a35b5-12
0.267

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

ALP-POS-95b75b4d-12
0.267

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Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-93268d01-9
0.266

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Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-09b88bf4-5
0.266

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

PET-UNK-94460c07-3
0.264

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CC(=O)N1CCN(CC(=O)Nc2cnccc2C)C(=O)C1

BEN-DND-22e6b372-1
0.264

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

DOU-UNK-b5326f8f-4
0.263

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

ADA-UCB-6c2cb422-7
0.263

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

BEN-DND-6de5dfa0-26
0.263

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Cc1ccncc1NC(=O)CN1CCCc2ccccc21

BEN-DND-93268d01-12
0.261

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Cc1ccncc1NC(=O)CN1CCCc2ccccc21

BEN-DND-6de5dfa0-13
0.261

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Cc1ccncc1NC(=O)CC#N

ASH-SAT-43770c7d-9
0.260

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Cc1ccncc1NC(=O)N1CCN(C)CC1

SCO-VAN-260d9628-1
0.260

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Cc1ccncc1NC(=O)N1CCN(C)CC1

ALE-HEI-f28a35b5-17
0.260

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Cc1ccncc1NC(=O)CCc1ccn[nH]1

MAT-POS-590ac91e-17
0.259

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Cc1ccncc1N(N=C=S)C(=O)Cc1cccc(Cl)c1

DAR-DIA-076fb6ea-16
0.258

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CC(=O)Nc1cnccc1C

AAR-POS-d2a4d1df-3
0.258

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8
0.258

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

VLA-UCB-00f2c2b3-3
0.256

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Cc1ccncc1CN1C(=O)C(=O)c2ccccc21

DAR-DIA-53551c05-4
0.256

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Cc1ccncc1CC(=O)Nc1cc(Cl)cc(C(N)=O)c1

NAU-LAT-3f5f3993-7
0.256

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Cc1ccncc1NC(=O)C1SCN(CS(C)(=O)=O)C1=O

MAK-UNK-372b0df5-1
0.256

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

PET-UNK-5eca9d1d-1
0.256

View
Cc1ccncc1Cn1ccccc1=O

JAN-GHE-d851b096-6
0.253

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Cc1ccncc1NC(=O)CC1CC2CC2C1

MAT-POS-590ac91e-23
0.250

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Cc1ccncc1NC(=O)CN1CCCCC1

BEN-DND-93268d01-11
0.250

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O=C1CCN(c2cncc3ccccc23)C(=O)N1c1ccccc1Cl

DAR-DIA-0f7b7cd9-10
0.250

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Cc1ccncc1CC(=O)NCc1ccc2c(c1)CN(C(=O)C(C)(C)F)C2

BAR-COM-0f94fc3d-11
0.247

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

PET-UNK-94460c07-4
0.247

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Cc1ccncc1NC(=O)CN1CCNC(=O)C1

BEN-DND-6de5dfa0-4
0.247

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Cc1ccncc1NC(=O)CN1CCNC(=O)C1

BEN-DND-09b88bf4-4
0.247

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Cc1ccncc1NC(=O)CCOC1CC1

MAT-POS-590ac91e-10
0.247

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Cc1ccncc1NC(=O)CN1CCOCC1

BEN-DND-93268d01-10
0.247

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Cc1ccncc1NC(=O)CN1C(=O)COc2ccc(Cl)cc21

BAR-COM-0f94fc3d-48
0.245

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CCOC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-7
0.244

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Cc1ccncc1NC(=O)CN1CCN(C(=O)CCl)CC1

NIR-THE-b7e8e081-2
0.244

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Cc1ccncc1NC(=O)CN1CCN(C(=O)CCl)CC1

BEN-DND-6de5dfa0-16
0.244

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CCOC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-09b88bf4-6
0.244

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Cc1ccncc1NC(=O)Cc1ccccc1N

JOH-UNI-abfda500-6
0.244

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

EDJ-MED-3c65e9ce-1
0.244

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

BEN-DND-93268d01-8
0.244

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Cc1ccncc1NC(=O)Cc1ccccc1N

ANN-UNI-98d2bf15-1
0.244

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CCO[C@@H]1C[C@H]1C(=O)Nc1cnccc1C

MAT-POS-590ac91e-8
0.244

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

MAT-POS-590ac91e-15
0.244

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Cc1ccncc1NC(=O)CCN1CC(C#N)Cc2ccc(S(N)(=O)=O)cc21

HAR-NEW-e34cb1ae-4
0.243

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Cc1ccncc1C1C(=O)N(c2cccc(C#N)c2)CCN1C(=O)CCl

MIC-UNK-df342a3f-2
0.242

View
Cc1ccncc1NC(=O)CN1CCn2c(C)cnc2C1

BEN-DND-6de5dfa0-8
0.242

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CC(=O)N1CCC(N(C(=O)Cc2cnccc2C)c2ccccc2)CC1

NAU-LAT-3f5f3993-3
0.242

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CC(=O)NC1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-14
0.241

View
Cc1ccncc1CC(=O)Nc1cc(Cl)cc(C(=O)O)c1

NAU-LAT-3f5f3993-8
0.241

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Cc1ccncc1NC(=O)CN1CCC(C)CC1

EDJ-MED-3c65e9ce-4
0.241

View
Cc1ccncc1CC(=O)Nc1cccc(Cl)c1

EDJ-MED-49816e9b-1
0.241

View
CC(=O)N1CCN(C/C=C/c2cnccc2C)CC1

BEN-DND-6de5dfa0-25
0.241

View
Cc1ccncc1N1CC(OCCc2ncnc3[nH]ccc23)C(c2cccc(Cl)c2)C1=O

VLA-UCB-00f2c2b3-4
0.239

View
CC(=O)N1CCN(CC(=O)N(C)c2cnccc2C)CC1

BEN-DND-6de5dfa0-17
0.238

View
C=C(C(=O)CN1CCN(C(C)=O)CC1)c1cnccc1C

BEN-DND-6de5dfa0-27
0.238

View
Cc1ccncc1NC(=O)CC(O)C1CC1

MAT-POS-590ac91e-7
0.237

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CC(C(=O)Nc1cnccc1C)=C1CC1

ERI-UCB-5b47150d-4
0.237

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O=C1N2c3cccc(c3)CN3CCC1(CC3)c1ccncc12

SAD-SAT-7d5528d9-43
0.237

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

ADA-UCB-6c2cb422-5
0.237

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Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-26
0.236

View
Cc1ccncc1NC(=O)CN1CCN(S(C)(=O)=O)CC1

BEN-DND-6de5dfa0-3
0.235

View
Cc1ccncc1NC(=O)CN1CCN(S(C)(=O)=O)CC1

NAU-LAT-3f5f3993-5
0.235

View
Cc1ccncc1NC(=O)CN1CCN(S(C)(=O)=O)CC1

BEN-DND-09b88bf4-3
0.235

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Cc1ccncc1NC(=O)[C@@H]1CNC(=O)O1

MAT-POS-590ac91e-12
0.235

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Discussion:

Contributor: Kim Tai Tran, University of Copenhagen - Sun, 22 Mar 2020 15:19:38 +0000