Molecule Details

WIL-UNI-d4749f31-13 View Submission
O=C(NNc1nc(Br)cn2ccnc12)c1nccn2ccnc12
Molecular Properties
SMILES:
O=C(NNc1nc(Br)cn2ccnc12)c1nccn2ccnc12
MW: 372.01
Fraction sp3: 0.0
HBA: 8
HBD: 2
Rotatable Bonds: 3
TPSA: 101.51
cLogP: 1.29
Covalent Warhead: ✗
Covalent Fragment: ✗

Oxygen-nitrogen single bond

α-Halogen substituted N-heterocycles

Singel acyclic N-N bonds

Filter9_metal

Filter20_hydrazine

aryl bromide

acyl hydrazine

2-halopyridine

Hetero_hetero

hydrazine

halo-pyridine,_-diazoles_and_-triazoles

O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1nccn2ccnc12

EDJ-MED-6864a934-4
0.271

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O=C(Nc1cnc2ccnn2c1)c1cc(Br)cn2ccnc12

WIL-UNI-2a57d06c-46
0.242

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O=C(Nc1cnc2nccn2c1)c1cn2c(Br)cnc2s1

WIL-UNI-d4749f31-22
0.219

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Cc1cc(C(=O)Nc2cnc3nccn3c2)nn1-c1ccc(F)cc1

WIL-UNI-d4749f31-15
0.194

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CCOC(=O)c1nc(NC(C)=O)c2ccc(Br)n2n1

MAN-SYN-45e45961-3
0.185

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Cc1ccc(Br)nc1C(=O)NC(C)c1nnc2c(=O)[nH]ccn12

WIL-UNI-d4749f31-12
0.183

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Cn1ncc2cc(C(=O)NNc3nc4cccnc4s3)cnc21

WIL-UNI-2a57d06c-7
0.183

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O=C(Nc1cncn2ccnc12)[C@@H]1CCOc2ccc(Cl)cc21

EDJ-MED-51d3200d-1
0.182

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O=C(NCC1CCCN(c2nccn3cnnc23)C1)c1cncnc1

MAR-TRE-a9136c7b-6
0.180

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NC(=O)c1nc(Br)cnc1O

JAS-UND-c13ee042-2
0.178

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O=C(C1CCN(c2ccncc2)CC1)N1CCCCC1

GIA-UNK-30c7cb75-1
0.176

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C=CC(=O)N1CCN(C)c2ncccc21

DAV-IMP-59dd6621-14
0.174

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O=C(Cc1cccc(Cl)c1)Nc1cncn2ccnc12

RUB-POS-1325a9ea-8
0.172

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O=C(CCl)Nc1nc(=O)n(Cc2ccc(Br)s2)cc1-c1cccnc1

NIM-UNI-7ba87d62-5
0.171

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O=C(NCc1nnc2c(=O)[nH]ccn12)c1ccnc2ccnn12

WIL-UNI-2a57d06c-16
0.170

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Cc1cc(=O)[nH]c(CCNC(=O)c2ccc3nccn3c2)n1

MAR-TRE-c8530538-70
0.170

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Cc1ncccc1NC(=O)c1csc(CCN)n1

MAR-TRE-67513f76-66
0.168

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CC(=O)N1CCN(C(C(=O)Nc2cnccc2C)c2ccsc2)CC1

MAK-UNK-902cc841-17
0.168

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CN1CCN(C(=O)[C@@H]2CNC[C@@H]2c2cnn(C)c2)c2cccnc21

MAR-TRE-9c797165-11
0.167

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Cn1nc(Br)c2c(NCCNC(=O)c3cncnc3)ncnc21

MAR-TRE-e82e6c98-92
0.167

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Cc1ccncc1NC(=O)Nc1cnn(C2(C)CC2)c1

DAR-DIA-0cde14eb-65
0.167

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Cc1nc2cc(C(=O)NNc3ccnc4cccnc34)ccc2o1

WIL-UNI-2a57d06c-45
0.167

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NC(=O)C1CCN(CC(=O)Nc2ncc3c(n2)CCCC3=O)CC1

MAR-TRE-fd17a9b8-98
0.165

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Cc1ccncc1NC(=O)[C@@H](c1ccsc1)N1CCC(O)CC1

MIH-UNI-6b9ca91a-2
0.165

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O=C(NNc1nc2cccnc2s1)c1ccc2ccncc2c1

WIL-UNI-2a57d06c-18
0.165

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O=C(CC1CCCCC1)Nc1c(F)ncc2nccn12

SID-ELM-b654bfa2-13
0.165

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Cc1ccncc1NC(=O)Nc1cnn(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-66
0.165

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Cc1ccncc1NC(=O)Nc1cnn(C2(F)CC2)c1

DAR-DIA-0cde14eb-67
0.165

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

BEN-DND-6de5dfa0-10
0.165

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O=C(CN1CCNCC1=O)Nc1cc(Br)cnc1O

MAR-TRE-9c797165-71
0.163

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Cc1nccn1CC(=O)N(c1ccccc1)C1C=CS(=O)(=O)C1

JAN-GHE-4287bd1a-7
0.163

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CCOC(=O)c1nc(N(C)C)c2ccc(Br)n2n1

MAN-SYN-45e45961-2
0.163

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CC(=O)N1CCN(CC(=O)Nc2cnccc2Cl)CC1

BEN-DND-6de5dfa0-19
0.163

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CC(=O)N1CCc2c(nc(-c3ccccn3)nc2NCCn2cccn2)C1

MAT-POS-ea426761-84
0.162

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Cc1ncccc1NC(=O)[C@@H]1CNC[C@@H]1c1cnn(C)c1

MAR-TRE-9c797165-35
0.162

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Cn1ccnc1C1CNCC1C(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-61
0.162

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O=C(NC1(C(=O)O)Cc2ccc(Br)cc2C1)c1cncnc1

MAR-TRE-9d18ae8c-33
0.161

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Cc1nccn1CC(C)CNC(=O)c1cncnc1

MAR-TRE-be9ff7d2-43
0.161

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COCCn1cc(CCNC(=O)c2cncc(Br)c2)c2cccnc21

MAR-TRE-3159af1a-38
0.161

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COCCNC(=O)N1CCN(Cc2ccccc2)c2ncccc21

MAR-TRE-3e4e6814-43
0.160

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O=C1[C@H](Nc2nccn3cnnc23)N=CN1c1cccc(Cl)c1

ABI-SAT-ad50dfa5-1
0.160

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CC(=O)c1ccc(N2CCN(C(=O)c3nccc4ccccc34)CC2)cc1

UNK-UNK-2ede4078-53
0.160

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Cc1nn2cc(Br)cnc2c1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-84
0.160

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O=C(Nc1ccccc1)Nc1c(F)ncc2nccn12

SID-ELM-b654bfa2-6
0.160

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CNC[C@@H](C)C(=O)Nc1cccnc1-n1cccn1

MAR-TRE-9c797165-39
0.160

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O=C(C1CCN(c2ccncc2)CC1)N1CCOCC1

GIA-UNK-30c7cb75-2
0.159

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O=C(C1CCN(c2ccncc2)CC1)N1CCS(=O)(=O)CC1

GIA-UNK-30c7cb75-3
0.159

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O=C(Nc1cccc2cnccc12)c1nc(N2CCCC2)ncc1Cl

UNK-UNK-2ede4078-30
0.159

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Cc1[nH]c2ccccc2c1C(=O)NNc1nc2cccnc2s1

WIL-UNI-d4749f31-21
0.159

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N#CCc1cccc(NC(=O)c2cnn3cc(Br)cnc23)n1

WIL-UNI-d4749f31-11
0.159

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O=C(CC[C@H]1CCNC1)Nc1cccnc1-n1cccn1

MAR-TRE-3e4e6814-81
0.158

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COCCn1cc(CCNC(=O)Nc2cc(F)c(F)c(F)c2)c2cccnc21

MAR-TRE-3159af1a-12
0.158

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CN[C@@H](C(=O)Nc1cc(Br)cnc1O)c1cnn(C)c1

MAR-TRE-7f7bb9f0-44
0.158

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Cc1ccncc1NC(=O)CC(c1ccsc1)N1CCC(O)CC1

PET-SGC-a8a902d9-1
0.157

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Cc1ccncc1NC(=O)CC(O)C1CC1

MAT-POS-590ac91e-7
0.157

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CC(=O)N1CCN(C(=O)c2ncccc2CCF)CC1

JON-UNI-bb9dc649-4
0.157

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C[C@]12CCC(=O)N1[C@@H](C(=O)Nc1ccc(N)nc1)CS2

MAR-TRE-67513f76-31
0.157

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Cc1ccncc1NC(=O)c1csc(CCN)n1

MAR-TRE-67513f76-68
0.156

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O=C(NC1COCC1n1cc(Br)cn1)c1cncnc1

MAR-TRE-e82e6c98-44
0.156

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CN1CCN(C(=O)Nc2c[nH]c3ncccc23)CC1

SID-ELM-1f105489-9
0.156

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O=C(NNc1cc(O)nc2ncccc12)c1ccc2[nH]ccc2c1

WIL-UNI-d4749f31-14
0.156

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COCCn1cc(CC(=O)Nc2cccc(C)c2)c2cccnc21

MAR-TRE-3159af1a-85
0.156

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Cn1ncc2c(=O)[nH]c(NNC(=O)c3cccn4nccc34)nc21

WIL-UNI-2a57d06c-41
0.156

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CN1CCN(C(=O)CCC(=O)O)c2cccnc21

MAR-TRE-67513f76-39
0.156

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COCCn1cc(CC(=O)NC2CCCC2)c2cccnc21

MAR-TRE-3159af1a-73
0.155

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Cn1cc(CCNC(=O)Cc2cccc(F)c2)c2cccnc21

MAR-TRE-3159af1a-53
0.155

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Cc1ccncc1NC(=O)Nc1cnn(C2(I)CC2)c1

DAR-DIA-0cde14eb-68
0.155

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CS(=O)(=O)Nc1cc(C(=O)NNc2ccc(F)c(F)c2)ccc1Cl

WIL-UNI-1faa9b10-21
0.155

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

BEN-DND-6de5dfa0-14
0.155

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COCc1nc2c(NC(=O)CNC(C)=O)cccn2n1

MAR-TRE-7f7bb9f0-79
0.155

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CC(=O)N1CCN(CC(=O)Nc2cncnc2C)CC1

BEN-DND-6de5dfa0-24
0.154

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CC(=O)N1CCN(CC(=O)Nc2nnccc2C)CC1

BEN-DND-6de5dfa0-22
0.154

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

BEN-DND-6de5dfa0-26
0.154

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CC(=O)Nc1ccc(NC(=O)CSc2nccc(O)n2)cc1

MAR-TRE-f5c2d31c-10
0.154

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O=C(C1CCCN(c2ccncc2)C1)N1CCCCC1

GIA-UNK-30c7cb75-4
0.154

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CC(=O)N1CCc2c(nc(-c3ccncc3)nc2NC(C)c2ncc[nH]2)C1

MAT-POS-ea426761-83
0.153

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O=C(NC1CCCCC1C(=O)N1CCOCC1)c1ccccc1

GIA-UNK-d2defdc3-5
0.153

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Cn1ccnc1C(NC(=O)c1cncnc1)c1ccc(Br)cc1

MAR-TRE-8190bb11-89
0.153

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CC(=O)N1CCN(C(F)(F)c2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-31
0.153

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CC(=O)n1cc(N(C)CC(=O)Nc2cnccc2C)c2ccccc21

GAB-REV-70cc3ca5-10
0.152

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COCCn1cc(CC(=O)NC2CCCCC2)c2cccnc21

MAR-TRE-3159af1a-49
0.152

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C=CC(=O)NCCc1cn2c(n1)SCC2

DAV-IMP-59dd6621-16
0.152

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

EDJ-MED-3c65e9ce-1
0.152

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

BEN-DND-93268d01-8
0.152

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O=C(NCc1cn2cccnc2n1)C1CNCC(C(=O)N2CCOCC2)C1

MAR-TRE-dab8f6ea-7
0.152

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CCc1nnnn1-c1ccccc1NC(=O)C1(c2cncc(Br)c2)CC1

BAR-COM-4e090d3a-16
0.152

View
COCCNC(=O)Cc1ccc(NC(=O)N2CCSc3ncccc32)cc1

MAR-TRE-3e4e6814-17
0.152

View
CC(=O)Nc1cnccc1NCC(=O)C(=O)NC1CCCCC1

MAK-UNK-f2409524-20
0.152

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Cn1c(NCc2cn3ccnc3s2)nc2ccccc21

WIL-UNI-2a57d06c-47
0.152

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Cn1cc(NC(=O)Cc2cc3cccnc3[nH]2)cn1

DAR-DIA-842b4336-23
0.152

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Cc1ccncc1NC(=O)CCCBr

ALE-HEI-f28a35b5-12
0.151

View
CC(=O)N1CCC(Cn2ccnc2-c2cc3ccccc3s2)CC1

MAT-POS-ea426761-89
0.151

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CNc1nccc(N2CC(NC(=O)c3cncnc3)C(OC)C2)n1

MAR-TRE-c317dd82-65
0.151

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O=C(NNc1cc(O)nc2ncccc12)c1ccnc2ccccc12

WIL-UNI-2a57d06c-38
0.151

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N#Cc1cnn(-c2ccccc2NC(=O)Cc2ccn[nH]2)c1N

BAR-COM-4e090d3a-14
0.151

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

NAU-LAT-3f5f3993-2
0.151

View
Cc1cc(C)cc(NC(=O)Cn2nc3c(N4CCc5ccccc5C4)nccn3c2=O)c1

MAT-POS-b5746674-45
0.150

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O=C(Nc1nccn1C1CC1)C1CCOc2ccccc21

ANT-OPE-3d7cb11b-1
0.150

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COc1ccc(C(NC(=O)c2cncnc2)c2nccn2C)cc1

MAR-TRE-799db12b-28
0.150

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Cc1ccncc1NC(=O)Cc1cnn(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-62
0.150

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Discussion:

Contributor: William McCorkindale, University of Cambridge - Thu, 17 Jun 2021 00:22:20 +0000