Molecule Details

KIM-UNI-60f168f5-9 View Submission
Cc1ccncc1-n1c2c(ccc1=O)N(CCC(=N)N)CCC2
Molecular Properties
SMILES:
Cc1ccncc1-n1c2c(ccc1=O)N(CCC(=N)N)CCC2
MW: 311.389
Fraction sp3: 0.35
HBA: 5
HBD: 2
Rotatable Bonds: 4
TPSA: 88.0
cLogP: 1.61959
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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Cc1ccncc1-n1c2c(ccc1=O)N(CCC(N)=O)CCC2

KIM-UNI-60f168f5-10
0.857

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

KIM-UNI-60f168f5-7
0.753

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

KIM-UNI-60f168f5-8
0.707

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

KIM-UNI-60f168f5-5
0.463

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

KIM-UNI-60f168f5-3
0.398

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

KIM-UNI-60f168f5-6
0.393

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

KIM-UNI-60f168f5-4
0.365

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

STE-UNK-4e3fa4d2-1
0.327

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

PET-SGC-05cff2e1-1
0.321

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Cc1ccncc1N1C(=O)CCNC1=O

KIM-UNI-60f168f5-2
0.312

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

DOU-UNK-b5326f8f-8
0.287

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Cc1ccncc1NC(=O)CN1CCCC1=O

BEN-DND-22e6b372-4
0.286

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

PET-UNK-5eca9d1d-3
0.284

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

PET-UNK-5eca9d1d-2
0.281

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Cc1ccncc1NC(=O)CN1CCCCC1=O

BEN-DND-22e6b372-3
0.280

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

PET-UNK-7a31b064-4
0.272

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

VLA-UCB-1dbca3b4-4
0.268

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

PET-UNK-94460c07-3
0.268

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

PET-UNK-7a31b064-3
0.267

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Cc1ccncc1N1CCN(c2cccc(Cl)c2)C1=O

JAG-UCB-cedd89ab-1
0.266

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Cc1ccncc1NC(=O)CN1CCCc2ccccc21

BEN-DND-6de5dfa0-13
0.265

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Cc1ccncc1NC(=O)CN1CCCc2ccccc21

BEN-DND-93268d01-12
0.265

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N=C(N)CCCCN1CCCc2ccc(S(N)(=O)=O)cc21

PET-SGC-6a1b02a9-1
0.263

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

PET-UNK-eda34f30-1
0.263

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

AGN-NEW-63f62ae9-1
0.262

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

AGN-NEW-63f62ae9-2
0.262

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

PET-UNK-5eca9d1d-1
0.260

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

VLA-UCB-00f2c2b3-5
0.258

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Cc1ccncc1-n1ccnc1C

IND-SYN-2c708b29-1
0.256

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Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-09b88bf4-5
0.256

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Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-93268d01-9
0.256

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

DOU-UNK-b5326f8f-4
0.255

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Cc1ccncc1N1CCC(c2cccc(Cl)c2)C1=O

EDJ-MED-e66f2cc5-1
0.253

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

EDJ-MED-49816e9b-4
0.253

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

MAK-UNK-9e4a73aa-31
0.252

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

PET-UNK-94460c07-4
0.252

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

HAR-NEW-e34cb1ae-4
0.248

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

BEN-DND-22e6b372-2
0.247

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Cc1ccncc1NC(=O)CCCCC(=N)N

PET-SGC-6e7c5dc0-1
0.247

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Cc1ccncc1Cn1ccccc1=O

JAN-GHE-d851b096-6
0.244

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

ADA-UCB-6c2cb422-7
0.243

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Cc1ccncc1NC(=O)C[C@H]1CCCc2cc(S(N)(=O)=O)ccc21

MIH-UNI-6b9ca91a-3
0.243

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

BEN-DND-6de5dfa0-5
0.242

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Cc1ccncc1NC(=O)CN1CCCCC1

BEN-DND-93268d01-11
0.242

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Cc1ccncc1NC(=O)Cc1cc(N2CCCCC2)cc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-29
0.241

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NS(=O)(=O)c1ccc2c(c1)N(CCNC(=O)Nc1cccnc1)CCC2

PET-SGC-59809fea-1
0.239

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

MAT-POS-590ac91e-15
0.237

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Cc1ccc(OCC(=O)CCN2CCCc3ccc(S(N)(=O)=O)cc32)cc1

NAU-LAT-42d4957e-2
0.236

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Cc1ccncc1NC(=O)Cc1cc(N2CCCCC2)cc(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-17
0.236

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Cc1ccncc1NC(=O)Cc1cc(N2CCCCC2)cc(C2(F)CC2)c1

DAR-DIA-0cde14eb-18
0.236

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Cc1ccncc1NC(=O)N1CCN(C)CC1

SCO-VAN-260d9628-1
0.236

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Cc1ccncc1NC(=O)N1CCN(C)CC1

ALE-HEI-f28a35b5-17
0.236

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C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCCN1CCN(C)CC1)c1cccnc1

ERI-UCB-fbdd3ea1-10
0.235

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Cc1ccncc1C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-17
0.234

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Cc1ccncc1CN1C(=O)C(=O)c2ccccc21

DAR-DIA-53551c05-4
0.234

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NS(=O)(=O)c1ccc2c(c1)CCCN2CC(=O)Nc1cccnc1

TAM-UNI-c140e31a-12
0.234

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CN1CCN(CCC(=O)Nc2ccncc2CNC(=O)NC2CC2)CC1

SIM-DEM-2843056b-4
0.234

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Cc1ccncc1NC(=O)Cc1cc(N2CCCCC2)cc(C2(C)CC2)c1

DAR-DIA-0cde14eb-16
0.231

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Cc1ccncc1-c1ccc(=O)n(-c2cccc(N3CCCC3=O)c2)c1

BEN-VAN-5787f7d3-10
0.231

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Cc1nnc(CCN2CCCc3ccc(S(N)(=O)=O)cc32)s1

PET-SGC-c4a91520-1
0.231

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

BEN-DND-22e6b372-1
0.230

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

NAU-LAT-3f5f3993-5
0.229

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

BEN-DND-6de5dfa0-3
0.229

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

BEN-DND-09b88bf4-3
0.229

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

VLA-UCB-00f2c2b3-6
0.229

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NS(=O)(=O)c1ccc2c(c1)N(CCNC(=O)N1CCCCC1)CCC2

PET-SGC-616b7348-1
0.229

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CNC(=O)COC1(CC(=O)Nc2cnccc2C)CCN(C)CC1

SIM-DEM-2d7ee9fd-1
0.229

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

MIC-UNK-e8a42ca9-1
0.228

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Cc1ccncc1-n1cc(Cc2cccc(Cl)c2)nn1

ALP-POS-95b75b4d-11
0.228

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Cc1ccncc1NC(=O)CN1CCNC(=O)C1

BEN-DND-09b88bf4-4
0.227

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Cc1ccncc1NC(=O)CN1CCNC(=O)C1

BEN-DND-6de5dfa0-4
0.227

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Cc1ccncc1NC(=O)CCOC1CC1

MAT-POS-590ac91e-10
0.226

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

BEN-DND-6de5dfa0-26
0.226

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

DAR-DIA-076fb6ea-16
0.225

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Cc1ccncc1NC(=O)CN1CCn2c(cnc2C)C1

BEN-DND-6de5dfa0-9
0.225

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Cc1ccncc1NC(=O)Cc1cc(N2CCCCC2)cc(C2(I)CC2)c1

DAR-DIA-0cde14eb-19
0.225

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Cc1ccncc1NC(=O)c1csc(CCN)n1

MAR-TRE-67513f76-68
0.224

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

BEN-DND-09b88bf4-6
0.224

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

BEN-DND-6de5dfa0-7
0.224

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

KIM-UNI-60f168f5-11
0.224

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

MAK-UNK-372b0df5-1
0.223

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

NAU-LAT-3f5f3993-3
0.223

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

MIC-UNK-e8a42ca9-2
0.223

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

NAU-LAT-3f5f3993-8
0.222

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

NAU-LAT-3f5f3993-7
0.222

View
CC(=O)NCCN1CCC(CNS(C)(=O)=O)(CC(=O)Nc2cnccc2C)CC1

SIM-DEM-163f01e0-1
0.221

View
COc1ccc([C@@H](CNS(C)(=O)=O)C(=O)N2CCCc3ccncc32)cc1

DAN-RED-da448e80-15
0.221

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

ALP-POS-95b75b4d-12
0.221

View
Cc1ccncc1NC(=O)CCc1cc(S(N)(=O)=O)ccc1Br

PET-SGC-83d43576-1
0.221

View
Cc1ccncc1NC(=O)Cc1ccc(S(N)(=O)=O)cc1

GAB-REV-70cc3ca5-20
0.221

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

BEN-DND-6de5dfa0-25
0.221

View
Cc1ccncc1NC(=O)CN1CCC(C)CC1

EDJ-MED-3c65e9ce-4
0.221

View
Cc1ccncc1NC(=O)CC#N

ASH-SAT-43770c7d-9
0.221

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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
0.220

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NS(=O)(=O)c1ccc2c(c1)CCCCN2CC(=O)Nc1cccnc1

TAM-UNI-c140e31a-14
0.220

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Cc1ccncc1NC(=O)CCNc1ccc(S(N)(=O)=O)cc1

GAB-REV-70cc3ca5-3
0.220

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

BEN-DND-09b88bf4-8
0.220

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CC(=O)N1CCCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-6
0.220

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CC(=O)Nc1ccc(C)c(N2CCCC2=O)c1

MAK-UNK-7a704a63-16
0.220

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CC(=O)Nc1ccc(C)c(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-39
0.220

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Discussion:

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