Molecule Details

DRV-DNY-5c7d8ee8-3 View Submission
Clc1nc2ccccc2cc1-c1nc2ccccc2o1
Molecular Properties
SMILES:
Clc1nc2ccccc2cc1-c1nc2ccccc2o1
MW: 280.714
Fraction sp3: 0.0
HBA: 3
HBD: 0
Rotatable Bonds: 1
TPSA: 38.92
cLogP: 4.6964
Covalent Warhead: ✗
Covalent Fragment: ✔️

2-halo pyridine

α-Halogen substituted N-heterocycles

Filter94_2_halo_pyridine

2-chloropyridine

2-halopyridine

halo-pyridine,_-diazoles_and_-triazoles

O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

AAR-POS-d2a4d1df-30

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Clc1nc2ccccc2cc1-c1nc2cc(Br)ccc2o1

DRV-DNY-5c7d8ee8-4
0.672

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Clc1nc2ccc(Br)cc2cc1-c1nc2cc(Br)ccc2o1

DRV-DNY-5c7d8ee8-7
0.414

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

DRV-DNY-5c7d8ee8-6
0.392

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

DRV-DNY-5c7d8ee8-5
0.382

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

DRV-DNY-5c7d8ee8-8
0.358

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N#Cc1ccc(CSc2nc3ccccc3o2)c(Cl)c1

MAR-TRE-14ce9fd6-24
0.316

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

DRV-DNY-5c7d8ee8-10
0.306

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

DRV-DNY-5c7d8ee8-12
0.299

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

DRV-DNY-5c7d8ee8-11
0.291

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

DRV-DNY-5c7d8ee8-9
0.287

View
N#Cc1cccc(CSc2nc3ccccc3o2)c1

MAR-TRE-14ce9fd6-31
0.275

View
O=C(CCl)N1CCCC(c2nc3ccccc3o2)C1

IND-SYN-6c8299e8-1
0.253

View
OCCn1c(CSc2nc3ccccc3o2)nc2ccc(Cl)cc21

MAT-POS-e10a589d-1
0.253

View
Brc1ccc2oc(-c3cnc4ccccc4n3)nc2c1

DRV-DNY-5c7d8ee8-2
0.247

View
O=C1Nc2ccc(Cl)cc2/C1=C/c1cc2ccccc2nc1N1CCOCC1

UNK-UNK-2ede4078-82
0.240

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

ALP-UNI-ed5cdfd2-4
0.228

View
O=C(CSc1nc2ccccc2o1)NCCSCc1ccco1

MAT-POS-ea426761-4
0.226

View
CCNc1ncc(C#N)cc1CNc1nc2ccccc2o1

GAB-REV-df64cf17-15
0.225

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C=CC(=O)N1CCNC(=O)[C@@H]1Cc1nc2ccccc2o1

DAV-IMP-59dd6621-2
0.217

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O=C(Oc1cncc(Cl)c1)c1cc2ccccc2o1

OLE-CAR-5b17bec5-2
0.217

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

TAT-ENA-80bfd3e5-6
0.216

View
O=C(c1cnc2ccccc2c1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-28
0.209

View
N#CCc1nc(-c2cc3ccccc3oc2=O)cs1

MAR-TRE-1c920f6f-77
0.207

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Cc1ccc(-c2nc(NC(=O)c3cc4ccccc4o3)sc2C)cc1

MAT-POS-ea426761-6
0.200

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

UNK-UNK-2ede4078-80
0.200

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O=C(CC1CCCCC1)Nc1cccnc1-c1cc2ccccc2o1

MED-UNK-e6e8ef8a-8
0.200

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CC(=O)NCCc1c[nH]c2c(NCc3nc4ccccc4o3)cc(F)cc12

GAB-REV-4a4e2ff3-16
0.198

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NS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1

MAT-POS-b5746674-77
0.198

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Clc1cncc2nc(-c3cccc4[nH]ccc34)oc12

JOH-UNI-f0df842c-4
0.198

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

DRA-CSI-0a78d9ba-5
0.196

View
c1ccc2oc(C3CCCN(Cc4cnc5cnccn45)C3)nc2c1

WIL-UNI-d4749f31-25
0.196

View
O=C(Cc1cccc(Cl)c1)Nc1cnc2ccccc2c1

ALP-POS-3b848b35-3
0.195

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccc(CF)cc5)CC4)cc3o2)c(Br)c1

DRA-CSI-0a78d9ba-9
0.195

View
O=c1c(-c2cccc(Cl)c2)c(CN2CCOCC2)ccn1-c1cncc2ccccc12

DAR-DIA-5d6f1b43-13
0.194

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

GAB-REV-4a4e2ff3-18
0.194

View
O=C(CSc1nnc(-c2ccccc2F)o1)Nc1cccnc1Cl

MAR-TRE-3e4e6814-95
0.194

View
NC(=O)c1ccc(CC(O)c2ncc3ccccc3n2)cc1

LIL-FNM-97d58b1d-1
0.190

View
O=C(Nc1cncc2ccccc12)[C@]12OCC[C@H]1COc1ccc(Cl)cc12

MIC-UNK-89b52b17-1
0.190

View
Cn1cc(-c2cccc(Cl)c2)c(=O)n(-c2cncc3ccccc23)c1=O

PET-UNK-94460c07-1
0.189

View
O=C(NS(=O)(=O)c1ccc2ccccc2n1)c1cncnc1

MAR-TRE-92684b97-24
0.188

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(CC(=O)c5ccccc5)CC4)cc3o2)c(Br)c1

DRA-CSI-0a78d9ba-12
0.188

View
Cc1ccc(N2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)cc1Cl

UNK-UNK-2ede4078-69
0.188

View
CC(CNC(=O)c1cnc2ccccn12)Nc1nc2ccccc2o1

WIL-UNI-d4749f31-41
0.186

View
Cc1ccc([C@@H]2CC(c3cc4ccccc4oc3=O)=Nc3ccccc3N2)cc1

BRU-UNI-248b30bc-37
0.186

View
O=C(CCl)N1N=C(c2cc3ccccc3o2)CC1c1ccco1

TAT-ENA-80bfd3e5-15
0.186

View
N#Cc1ccc(CSc2ccc3ccccc3n2)cc1

MAR-TRE-14ce9fd6-44
0.185

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

MAR-TRE-92684b97-98
0.185

View
COCCNc1oc(-c2ccccc2Cl)nc1C#N

MAR-TRE-a3327163-87
0.184

View
O=C(CC1CCCCC1)Nc1cccnc1Cl

SID-ELM-8b394441-4
0.183

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5)CC4)cc3o2)c(Br)c1

DRA-CSI-3ab97369-7
0.183

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

MAR-TRE-92684b97-65
0.182

View
Cc1c(Cc2ccc3ccccc3n2)c2cc(F)ccc2n1CC(=O)O

MAR-TRE-fffca54f-77
0.180

View
O=C(CCl)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-50c39ae8-6
0.179

View
O=C(CCl)N(C(=O)[C@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-05e51b3f-9
0.179

View
CCCCc1ccc(CN2CCC(C(=O)Nc3ccc4nc(-c5ccc(OC)cc5Br)oc4c3)CC2)cc1

DRA-CSI-0a78d9ba-8
0.178

View
Cn1c(SCc2ccc(C#N)cc2Cl)nc2ccccc21

MAR-TRE-14ce9fd6-58
0.178

View
O=c1c(Nc2cccc(Cl)c2)c(Nc2cncc3ccccc23)c1=O

DAR-DIA-2964957d-1
0.178

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O=c1c(Nc2cccc(Cl)c2)c(-n2nnc3ccccc32)c1=O

DAR-DIA-2964957d-5
0.178

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COCCNc1oc(-c2cccc(Cl)c2)nc1C#N

MAR-TRE-a3327163-89
0.178

View
O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)Nc1cccnc1Cl

MAR-TRE-4b834d9a-29
0.178

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

UNK-UNK-2ede4078-100
0.176

View
O=C(c1cnc2ccccc2n1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-18
0.176

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

DRA-CSI-3ab97369-4
0.176

View
O=C(c1cnc2ccccc2n1)c1nc(O)oc1CCl

MAR-TRE-8a25d817-13
0.176

View
CC(=O)NS(=O)(=O)c1ccc(-c2cnc(N3CCOCC3)c3nc(COc4ccc5ccccc5n4)cn23)cc1

VOL-CHA-cc800c76-1
0.176

View
O=C(c1cc(=O)c2ccccc2o1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-48
0.176

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccc(C)cc5)CC4)cc3o2)c(Br)c1

DRA-CSI-0a78d9ba-6
0.175

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(CC(=O)c5ccc(Cl)cc5)CC4)cc3o2)c(Br)c1

DRA-CSI-0a78d9ba-11
0.175

View
O=C(CCl)N1CCC(c2nc3ccccc3s2)CC1

MAR-TRE-6a44bbf2-53
0.174

View
O=C(CCl)N1CCC(c2nc3ccccc3s2)CC1

MAK-UNK-7c9d1431-25
0.174

View
O=C(NC(Cc1cc2ccccc2o1)C(=O)O)c1cncnc1

MAR-TRE-4f781e27-93
0.174

View
c1ccc2ncc(CN3CC(Cc4ccoc4)C3)cc2c1

JAR-KUA-672ec752-9
0.174

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Cc1ccc(Cl)c(OC(C)C(=O)Nc2cnc3ccccc3c2)c1

UNK-UNK-2ede4078-37
0.173

View
Cc1ccncc1NC(=O)CCc1nc2cc(Cl)ccc2o1

GAB-REV-70cc3ca5-22
0.173

View
CC(C)(C)c1ccn(-c2cncc3ccccc23)c(=O)c1-c1cccc(Cl)c1

DAR-DIA-5d6f1b43-11
0.173

View
O=C(Nc1cncc2ccccc12)N(CC1CCCO1)c1cccc(Cl)c1

MIC-UNK-bcd487e9-4
0.171

View
O=C1OC2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

MAT-POS-90505e2b-1
0.171

View
O=C1O[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

MAT-POS-ec6d90b7-1
0.171

View
O=C1O[C@@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

MAT-POS-ec6d90b7-2
0.171

View
CN1CCN(Cc2ccn(-c3cncc4ccccc34)c(=O)c2-c2cccc(Cl)c2)CC1

DAR-DIA-5d6f1b43-7
0.171

View
CN(C)C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-f9802937-4
0.171

View
O=C(c1ccco1)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-34f3ed0c-19
0.171

View
CN(C)C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-5d65ec79-1
0.171

View
CN(C)C(=O)C[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-f9802937-3
0.171

View
COC(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-45b13633-5
0.171

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5c(F)cccc5F)CC4)cc3o2)c(Br)c1

DRA-CSI-0a78d9ba-10
0.171

View
CN(C)c1cnc(Cl)c(NC(=O)CC2CCCCC2)c1

SID-ELM-8b394441-18
0.170

View
O=C(NCc1c(Cl)oc2ccccc12)c1cncnc1

MAR-TRE-4f781e27-100
0.170

View
Cn1c(-c2cn(C(=O)CCl)c3cc(O)ccc23)nc2ccccc21

SEB-HKI-06b43755-2
0.170

View
O=C(CCl)n1cc(-c2nc3ccccc3[nH]2)c2ccc(O)cc21

SEB-HKI-06b43755-1
0.170

View
O=S(=O)(Nc1cncc2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21

WIL-UCB-7ba4ac3a-3
0.170

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccc([N+](=O)[O-])cc5)CC4)cc3o2)c(Br)c1

DRA-CSI-0a78d9ba-7
0.169

View
O=C(NC[C@H]1CCCO1)/C(=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O)NC(=O)c1ccccc1

BRU-UNI-248b30bc-18
0.169

View
CCc1nc(SCC#N)c2oc3ccccc3c2n1

MAR-TRE-a3327163-13
0.169

View
O=C(Nc1cncc2ccccc12)C1CCOc2ncc(Cl)cc21

PET-UNK-c0891748-8
0.168

View
O=C(Nc1cncc2ccccc12)C1CCOc2ncc(Cl)cc21

RAL-THA-05e671eb-25
0.168

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ncc(Cl)cc21

PET-UNK-c0891748-2
0.168

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ncc(Cl)cc21

EDJ-MED-12f7f543-1
0.168

View
O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)ccc21

RAL-THA-05e671eb-3
0.168

View
O=C(Nc1cncc2ccccc12)C1CCOc2ncc(Cl)cc21

ALP-POS-fe871b40-5
0.168

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Discussion:

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