Molecule Details

DRV-DNY-5c7d8ee8-2 View Submission
Brc1ccc2oc(-c3cnc4ccccc4n3)nc2c1
Molecular Properties
SMILES:
Brc1ccc2oc(-c3cnc4ccccc4n3)nc2c1
MW: 326.153
Fraction sp3: 0.0
HBA: 4
HBD: 0
Rotatable Bonds: 1
TPSA: 51.81
cLogP: 4.2005
Covalent Warhead: ✗
Covalent Fragment: ✔️

Filter9_metal

aryl bromide

O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

AAR-POS-d2a4d1df-30

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Clc1nc2ccccc2cc1-c1nc2cc(Br)ccc2o1

DRV-DNY-5c7d8ee8-4
0.427

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Clc1nc2ccc(Br)cc2cc1-c1nc2cc(Br)ccc2o1

DRV-DNY-5c7d8ee8-7
0.368

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Clc1ccc2nc(Cl)c(-c3nc4cc(Br)ccc4o3)cc2c1

DRV-DNY-5c7d8ee8-6
0.350

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C1=CC2N=C(c3cnc4ccccc4n3)OC2C=C1

DRV-DNY-5c7d8ee8-1
0.347

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Fc1ccc2nc(Cl)c(-c3nc4cc(Br)ccc4o3)cc2c1

DRV-DNY-5c7d8ee8-5
0.341

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O=[N+]([O-])c1cc(Br)cc2cc(-c3nc4cc(Br)ccc4o3)c(Cl)nc12

DRV-DNY-5c7d8ee8-11
0.333

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O=[N+]([O-])c1ccc2nc(Cl)c(-c3nc4cc(Br)ccc4o3)cc2c1

DRV-DNY-5c7d8ee8-8
0.322

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O=[N+]([O-])c1cc(Cl)cc2cc(-c3nc4cc(Br)ccc4o3)c(Cl)nc12

DRV-DNY-5c7d8ee8-10
0.318

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O=[N+]([O-])c1cc(F)cc2cc(-c3nc4cc(Br)ccc4o3)c(Cl)nc12

DRV-DNY-5c7d8ee8-9
0.315

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O=[N+]([O-])c1cc([N+](=O)[O-])c2nc(Cl)c(-c3nc4cc(Br)ccc4o3)cc2c1

DRV-DNY-5c7d8ee8-12
0.311

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O=C(/C=C/c1cnc2ccccc2n1)c1cccc(Br)c1

DRV-DNY-ae159ed1-10
0.301

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O=C(/C=C/c1cnc2ccccc2n1)c1ccc(Br)cc1

DRV-DNY-ae159ed1-4
0.265

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Clc1nc2ccccc2cc1-c1nc2ccccc2o1

DRV-DNY-5c7d8ee8-3
0.247

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O=C(/C=C/c1cnc2ccccc2n1)c1ccccn1

DRV-DNY-ae159ed1-17
0.238

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O=C(c1cnc2ccccc2n1)c1nc(O)oc1CCl

MAR-TRE-8a25d817-13
0.235

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O=C(c1cnc2ccccc2n1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-18
0.235

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Nc1ccccc1C(=O)/C=C/c1cnc2ccccc2n1

DRV-DNY-ae159ed1-20
0.233

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COc1ccc([N+](=O)[O-])cc1COC(=O)c1cnc2ccccc2n1

RED-RED-10c9212c-30
0.229

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O=[N+]([O-])c1ccc(-n2nc(-c3ccc(F)cc3)cc2-c2cnc3ccccc3n2)c([N+](=O)[O-])c1

DRV-DNY-3e405af9-9
0.229

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O=C(/C=C/c1cnc2ccccc2n1)c1cccc(O)c1

DRV-DNY-ae159ed1-12
0.227

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Nc1cccc(C(=O)/C=C/c2cnc3ccccc3n2)c1

DRV-DNY-ae159ed1-14
0.225

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O=C(/C=C/c1cnc2ccccc2n1)c1ccc(I)cc1

DRV-DNY-ae159ed1-5
0.221

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O=C(/C=C/c1cnc2ccccc2n1)c1ccccc1

DRV-DNY-ae159ed1-1
0.217

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COc1ccc(C(=O)/C=C/c2cnc3ccccc3n2)cc1

DRV-DNY-ae159ed1-7
0.216

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CCNc1ncc(C#N)cc1CCc1cnc2ccccc2n1

GAB-REV-df64cf17-21
0.215

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OCCn1c(CSc2nc3ccccc3o2)nc2ccc(Cl)cc21

MAT-POS-e10a589d-1
0.214

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CCNc1ncc(C#N)cc1CNc1nc2ccccc2o1

GAB-REV-df64cf17-15
0.213

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O=C(/C=C/c1cnc2ccccc2n1)c1cccc([N+](=O)[O-])c1

DRV-DNY-ae159ed1-9
0.213

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O=C(/C=C/c1cnc2ccccc2n1)c1ccc(O)cc1

DRV-DNY-ae159ed1-11
0.212

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O=C(/C=C/c1cnc2ccccc2n1)c1ccc([N+](=O)[O-])cc1

DRV-DNY-ae159ed1-8
0.211

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O=c1cc(-c2ccccc2)oc2ccc(Br)cc12

LYN-UNI-7bb260d6-7
0.210

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O=C(/C=C/c1cnc2ccccc2n1)c1ccncc1

DRV-DNY-ae159ed1-15
0.209

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Cc1ccc(C(=O)/C=C/c2cnc3ccccc3n2)cc1

DRV-DNY-ae159ed1-6
0.207

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O=C(/C=C/c1cnc2ccccc2n1)c1cccnc1

DRV-DNY-ae159ed1-16
0.207

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O=C(/C=C/c1cnc2ccccc2n1)c1ccc(F)cc1

DRV-DNY-ae159ed1-2
0.207

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O=C(/C=C/c1cnc2ccccc2n1)c1ccc(Cl)cc1

DRV-DNY-ae159ed1-3
0.207

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Nc1ccc(C(=O)/C=C/c2cnc3ccccc3n2)cc1

DRV-DNY-ae159ed1-13
0.207

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O=C(/C=C/c1cnc2ccccc2n1)c1ccc2ccccc2c1

DRV-DNY-ae159ed1-18
0.207

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O=C(NS(=O)(=O)c1cnc2ccccc2n1)c1cncnc1

MAR-TRE-66ac689e-39
0.205

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N#Cc1cccc(CSc2nc3ccccc3o2)c1

MAR-TRE-14ce9fd6-31
0.202

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Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)c(C)c1

MAR-LAB-ff9967db-7
0.202

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N#Cc1ccc(CSc2nc3ccccc3o2)c(Cl)c1

MAR-TRE-14ce9fd6-24
0.198

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O=C(/C=C/c1cnc2ccccc2n1)c1cccc2ccccc12

DRV-DNY-ae159ed1-19
0.191

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Cc1ccc2c(CC(=O)Nc3cnc4ccccc4c3)cc(=O)oc2c1

UNK-UNK-2ede4078-80
0.190

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COc1ccc(-c2nc3ccc(-c4ccc(NCc5ccccc5)nc4)cc3o2)cc1

DRA-CSI-3ab97369-10
0.190

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c1ccc2ncc(CN3CC(Cc4ccoc4)C3)cc2c1

JAR-KUA-672ec752-9
0.189

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COc1ccc(-c2nc3ccc(-c4ccc(NC(=O)c5ccccc5)nc4)cc3o2)cc1

DRA-CSI-3ab97369-8
0.189

View
O=c1cc(C2CC2)oc2ccc(Br)cc12

LYN-UNI-c2dd631d-11
0.188

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c1ccc2oc(C3CCCN(Cc4cnc5cnccn45)C3)nc2c1

WIL-UNI-d4749f31-25
0.187

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O=c1cc(CC2CC=CC2)oc2ccc(Br)cc12

LYN-UNI-c2dd631d-14
0.186

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O=C(Cc1cccc(Cl)c1)Nc1cnc2ccccc2c1

ALP-POS-3b848b35-3
0.185

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O=c1cc(-c2ccc(C(F)(F)F)cc2)oc2ccc(Br)cc12

LYN-UNI-b265e4fd-9
0.184

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CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CSc1nc2ccccc2o1

TAT-ENA-80bfd3e5-6
0.183

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O=c1cc(C2CCCC2)oc2ccc(Br)cc12

LYN-UNI-0d9431a4-1
0.179

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N#CCSc1nc2ccccc2s1

MAR-TRE-1c920f6f-99
0.177

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COc1ccc(-c2nc3ccc(-c4ccc(NCc5ccc(C(C)(C)C)cc5)nc4)cc3o2)cc1

DRA-CSI-3ab97369-11
0.176

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O=c1cc(C2CCCCC2)oc2ccc(Br)cc12

LYN-UNI-aac70ff6-1
0.174

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O=C(Nc1cnc2ccccc2c1)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1

MAR-TRE-f6f5f473-33
0.174

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O=C(N/N=C1\CCc2ccccc21)c1cc(-c2ccco2)nc2ccccc12

CHE-UNK-3dacc16b-1
0.174

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O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1cnc2ccccc2c1

MAR-TRE-f6f5f473-83
0.173

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O=C(NS(=O)(=O)c1cnc2ccccc2c1)c1cncnc1

MAR-TRE-92684b97-65
0.172

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O=C(c1cnc2ccccc2c1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-28
0.172

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C=CC(=O)NCc1ccc(-c2nc3ccccc3s2)o1

AHN-SAT-324b361c-1
0.168

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CC(NCc1cnc2c(cnn2C)c1)c1nc2ccccc2s1

WIL-UNI-2a57d06c-11
0.168

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Cc1cc2nccc(NC(=O)NCc3nc4ccccc4s3)n2n1

WIL-UNI-2a57d06c-36
0.168

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O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1cnc2ccccc2c1

UNK-UNK-2ede4078-83
0.167

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O=C(CSc1nc2ccccc2o1)NCCSCc1ccco1

MAT-POS-ea426761-4
0.167

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c1ccc2sc(-c3cc(CCc4cn[nH]c4)ccn3)nc2c1

WAR-XCH-bdd24732-34
0.167

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O=C1C(=O)N(Cn2nnc3ccccc32)c2cc(Br)ccc21

DAR-DIA-53551c05-9
0.165

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Cc1nc(SCC#N)c2oc3ccccc3c2n1

MAR-TRE-0fda4e82-15
0.165

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COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccc(Br)cc5)CC4)cc3o2)cc1

DRA-CSI-0a78d9ba-2
0.164

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CC(=O)NCCc1c[nH]c2c(Nc3nc4ccccc4o3)cc(F)cc12

GAB-REV-4a4e2ff3-18
0.164

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COc1ccc(-c2nc3ccc(-c4ccc(NC(=O)c5ccc(F)cc5)nc4)cc3o2)cc1

DRA-CSI-3ab97369-9
0.164

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O=C(NC(Cc1cnc2ccccc2c1)C(=O)O)c1cncnc1

MAR-TRE-92684b97-98
0.163

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N#Cc1nccc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-1
0.163

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N#Cc1ncnc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-2
0.163

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Cc1cccc(CN2CCN(c3nc4ccccc4nc3C)CC2)c1

RED-RED-10c9212c-24
0.161

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O=C(Sc1cncc(Br)c1)c1ccccc1

JON-UIO-d041ac75-1
0.160

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O=C(CCl)N1CCCC(c2nc3ccccc3o2)C1

IND-SYN-6c8299e8-1
0.160

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c1ccc2sc(-c3ccc(CNc4ccc5nnnn5n4)o3)nc2c1

MAT-POS-ea426761-5
0.159

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CCCCc1ccc(CNc2ccc(-c3ccc4nc(-c5ccc(OC)cc5)oc4c3)cn2)cc1

DRA-CSI-3ab97369-12
0.158

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COc1ccc2c(c1)CC(C(=O)Nc1cnc3ccccc3c1)CO2

UNK-UNK-2ede4078-100
0.157

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O=C(NC1CCOc2ccc(Br)cc21)Nn1cnc2ccccc21

BAR-COM-0f94fc3d-29
0.157

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N#CCSc1ncnc2c1oc1ccccc12

MAR-TRE-0fda4e82-7
0.157

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COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)C5CCCCC5)CC4)cc3o2)c(Br)c1

DRA-CSI-7ec17797-17
0.157

View
O=C(NNc1nc2ccccc2o1)c1cc(=O)[nH]c2ccccc12

ALP-UNI-ed5cdfd2-4
0.157

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O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1cnc2ccccc2c1

MAR-TRE-f6f5f473-67
0.157

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)c5ccccc5)CC4)cc3o2)cc1

DRA-CSI-7ec17797-1
0.157

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CC(CNC(=O)c1cnc2ccccn12)Nc1nc2ccccc2o1

WIL-UNI-d4749f31-41
0.156

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NS(=O)(=O)c1ccc(Br)cc1S(=O)(=O)NCCc1ccccc1

MAK-UNK-07311286-1
0.156

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C[C@@](N)(C(=O)Nc1cnc2c(c1)C[C@@H](N)CC2)c1ccc(Br)cc1

MAR-TRE-3e4e6814-68
0.155

View
O=C(Cc1cccc(Cl)c1)Nc1c(O)cnc2ccccc12

JIN-POS-6dc588a4-21
0.155

View
N#Cc1cnc(SCC(=O)N2CCc3cc(Br)ccc32)nc1N

MAR-TRE-0fda4e82-4
0.154

View
O=C1C(=O)N(Cc2ncon2)c2ccc(Br)cc21

LOR-NOR-30067bb9-18
0.154

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Cc1nc2cc(NC(=O)Cn3cnc4c(cnn4C)c3=O)ccc2o1

WIL-UNI-2a57d06c-3
0.153

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O=C1C(=O)N(Cc2cncc3ccccc23)c2cc(Br)ccc21

DAR-DIA-53551c05-10
0.153

View
O=C1c2ccc(Br)cc2C(=O)N1c1cccnc1

MAR-TRE-04c86cea-13
0.153

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CCn1c(CNc2nnc(-c3nccn3C)o2)nc2ccccc21

WIL-UNI-d4749f31-6
0.152

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Cc1cc(-c2nc3ccccc3[nH]2)ccc1O

CAS-DEP-751a2458-2
0.151

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COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)Cc5ccccc5)CC4)cc3o2)c(Br)c1

DRA-CSI-3ab97369-4
0.151

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Discussion:

Contributor: Dr.Vidya Desai, Dnyanprassarak Mandals College and Research Centre Assagao - Fri, 03 Apr 2020 04:57:50 +0000