Molecule Details

DRV-DNY-5c7d8ee8-9 View Submission
O=[N+]([O-])c1cc(F)cc2cc(-c3nc4cc(Br)ccc4o3)c(Cl)nc12
Molecular Properties
SMILES:
O=[N+]([O-])c1cc(F)cc2cc(-c3nc4cc(Br)ccc4o3)c(Cl)nc12
MW: 422.597
Fraction sp3: 0.0
HBA: 5
HBD: 0
Rotatable Bonds: 2
TPSA: 82.06
cLogP: 5.5062
Covalent Warhead: ✗
Covalent Fragment: ✔️

2-halo pyridine

nitro group

Oxygen-nitrogen single bond

α-Halogen substituted N-heterocycles

Activated haloaromatics

Filter9_metal

Filter94_2_halo_pyridine

aromatic NO2

2-chloropyridine

aryl bromide

Dye 16 (1)

2-halopyridine

halo-pyridine,_-diazoles_and_-triazoles

O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

AAR-POS-d2a4d1df-30

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

DRV-DNY-5c7d8ee8-11
0.789

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

DRV-DNY-5c7d8ee8-10
0.764

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

DRV-DNY-5c7d8ee8-12
0.743

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

DRV-DNY-5c7d8ee8-8
0.537

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

DRV-DNY-5c7d8ee8-5
0.532

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Clc1nc2ccc(Br)cc2cc1-c1nc2cc(Br)ccc2o1

DRV-DNY-5c7d8ee8-7
0.494

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Clc1nc2ccccc2cc1-c1nc2cc(Br)ccc2o1

DRV-DNY-5c7d8ee8-4
0.475

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

DRV-DNY-5c7d8ee8-6
0.469

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Brc1ccc2oc(-c3cnc4ccccc4n3)nc2c1

DRV-DNY-5c7d8ee8-2
0.315

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Clc1nc2ccccc2cc1-c1nc2ccccc2o1

DRV-DNY-5c7d8ee8-3
0.287

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O=[N+]([O-])c1ccc(-n2nc(-c3ccc(Br)cc3)cc2-c2ccc(F)cc2)c([N+](=O)[O-])c1

VID-DNY-1d288c6c-12
0.206

View
O=[N+]([O-])c1ccc(-n2nc(-c3ccc(Br)cc3)cc2-c2ccc(Cl)cc2)c([N+](=O)[O-])c1

VID-DNY-1d288c6c-4
0.196

View
O=[N+]([O-])c1ccc(-n2nc(-c3ccc(F)cc3)cc2-c2ccc(Br)cc2)c([N+](=O)[O-])c1

VID-DNY-1d288c6c-9
0.194

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

DRA-CSI-0a78d9ba-7
0.194

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

DRA-CSI-0a78d9ba-10
0.186

View
O=[N+]([O-])c1ccc(-n2nc(-c3ccc(Cl)cc3)cc2-c2ccc(Br)cc2)c([N+](=O)[O-])c1

VID-DNY-1d288c6c-8
0.185

View
O=[N+]([O-])c1ccc(-n2nc(-c3ccc(Br)cc3)cc2-c2ccc(Br)cc2)c([N+](=O)[O-])c1

VID-DNY-1d288c6c-7
0.184

View
O=[N+]([O-])c1ccc(-n2nc(-c3ccc4ccccc4c3)cc2-c2ccc(Br)cc2)c([N+](=O)[O-])c1

DRV-DNY-3e405af9-8
0.183

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)c5ccc([N+](=O)[O-])cc5)CC4)cc3o2)c(Br)c1

DRA-CSI-7ec17797-16
0.180

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O=[N+]([O-])c1ccc(-c2cc(-c3ccc(Br)cc3)nn2-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1

VID-DNY-1d288c6c-13
0.179

View
O=[N+]([O-])c1cnc(Sc2nnc(-c3ccc(Cl)cc3)o2)s1

LON-WEI-4d77710c-67
0.176

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O=[N+]([O-])c1cnc(Sc2nnc(-c3ccc(Cl)cc3)o2)s1

LON-WEI-5e7d1b3e-67
0.176

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

LYN-UNI-b265e4fd-9
0.175

View
O=[N+]([O-])c1ccc(-n2nc(-c3ccc(F)cc3)cc2-c2ccc(Cl)cc2)c([N+](=O)[O-])c1

VID-DNY-1d288c6c-5
0.174

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccc([N+](=O)[O-])cc5)CC4)cc3o2)cc1

DRA-CSI-0a78d9ba-3
0.173

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccc([N+](=O)[O-])cc5)CC4)cc3o2)c(Br)c1

DRA-CSI-3ab97369-5
0.173

View
O=[N+]([O-])c1ccc(-n2nc(-c3ccc4ccccc4c3)cc2-c2ccc(F)cc2)c([N+](=O)[O-])c1

DRV-DNY-3e405af9-2
0.172

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

LYN-UNI-7bb260d6-7
0.172

View
CC(C)(C)c1ccc(-c2nnc(Sc3cnc([N+](=O)[O-])s3)o2)cc1

LON-WEI-5e7d1b3e-65
0.171

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CC(C)(C)c1ccc(-c2nnc(Sc3cnc([N+](=O)[O-])s3)o2)cc1

LON-WEI-4d77710c-65
0.171

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

DRA-CSI-0a78d9ba-2
0.168

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

MAR-TRE-3e4e6814-95
0.167

View
O=[N+]([O-])c1ccc(-n2nc(-c3cccc4ccccc34)cc2-c2ccc(F)cc2)c([N+](=O)[O-])c1

DRV-DNY-3e405af9-3
0.167

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

LYN-UNI-c2dd631d-14
0.165

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Cc1cc(Cl)c(S(=O)(=O)c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1C

OLE-CAR-5b17bec5-7
0.165

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

LYN-UNI-c2dd631d-11
0.165

View
O=[N+]([O-])c1ccc(-n2nc(-c3ccc4ccccc4c3)cc2-c2ccc(Cl)cc2)c([N+](=O)[O-])c1

DRV-DNY-3e405af9-7
0.164

View
O=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)cc2-c2ccc(Br)cc2)c([N+](=O)[O-])c1

VID-DNY-1d288c6c-6
0.164

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COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)c5ccc([N+](=O)[O-])cc5)CC4)cc3o2)cc1

DRA-CSI-7ec17797-13
0.163

View
O=[N+]([O-])c1ccc(-n2nc(-c3ccc(F)cc3)cc2-c2ccc(F)cc2)c([N+](=O)[O-])c1

VID-DNY-1d288c6c-11
0.162

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

DRA-CSI-0a78d9ba-9
0.162

View
O=[N+]([O-])c1ccc(-c2cc(-c3ccc(F)cc3)n(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])n2)cc1

DRV-DNY-3e405af9-1
0.159

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CS(=O)(=O)c1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(Cl)cc1

LON-WEI-ff7b210a-2
0.158

View
CS(=O)(=O)c1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(Cl)cc1

MAT-POS-e10a589d-3
0.158

View
O=c1cc(C2CCCC2)oc2ccc(Br)cc12

LYN-UNI-0d9431a4-1
0.158

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

DRV-DNY-3e405af9-9
0.157

View
O=Cc1cc(-c2ccc(CN3CCN(C(=O)CCl)CC3)s2)ccc1[N+](=O)[O-]

MAK-UNK-c74072e5-10
0.157

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O=c1cc(-c2ccc(Cl)cc2)oc2cc(F)ccc12

LYN-UNI-7bb260d6-2
0.156

View
O=c1cc(C2CCCCC2)oc2ccc(Br)cc12

LYN-UNI-aac70ff6-1
0.155

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

DRA-CSI-0a78d9ba-11
0.154

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

DRA-CSI-0a78d9ba-5
0.154

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

DRA-CSI-0a78d9ba-6
0.154

View
CCc1nc(SCC#N)c2oc3ccccc3c2n1

MAR-TRE-a3327163-13
0.154

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccc([N+](=O)[O-])cc5)CC4)cc3o2)cc1

DRA-CSI-3ab97369-3
0.154

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O=C(NC1(c2cccc(F)c2)CCOCC1)c1cncnc1

MAR-TRE-799db12b-54
0.154

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

GAB-REV-4a4e2ff3-16
0.153

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O=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)cc2-c2ccc(F)cc2)c([N+](=O)[O-])c1

VID-DNY-1d288c6c-10
0.153

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O=C(CCl)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1

AHN-SAT-de2502ba-3
0.153

View
O=[N+]([O-])c1ccc(-n2nc(-c3ccc(Cl)cc3)cc2-c2ccc(Cl)cc2)c([N+](=O)[O-])c1

VID-DNY-1d288c6c-3
0.152

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N#Cc1nc(-c2ccccc2F)oc1NCCN1CCOCC1

MAR-TRE-a3327163-98
0.152

View
O=[N+]([O-])c1ccc(-n2nc(-c3ccncc3)cc2-c2ccc(F)cc2)c([N+](=O)[O-])c1

DRV-DNY-3e405af9-6
0.152

View
Cc1cc(S(=O)(=O)c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)cc1Cl

AAR-POS-dddeddbf-2
0.152

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Cc1ccncc1NC(=O)CCc1nc2cc(Cl)ccc2o1

GAB-REV-70cc3ca5-22
0.149

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

GAB-REV-4a4e2ff3-18
0.149

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

DRA-CSI-3ab97369-9
0.149

View
O=C(Nc1ccc(F)cc1O)c1conc1CCl

MAR-TRE-a78003aa-90
0.149

View
CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@@]1(C)Cc1ccc(Br)cc1

HAO-BIO-c9aafde3-10
0.149

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

LOR-NOR-30067bb9-18
0.149

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

DRA-CSI-0a78d9ba-8
0.148

View
Cc1c(CC(=O)Nc2cccnc2)c(=O)oc2cc(O)c(Cl)cc12

MAR-TRE-b77b7921-39
0.148

View
O=[N+]([O-])c1ccc(-n2nc(-c3ccccn3)cc2-c2ccc(F)cc2)c([N+](=O)[O-])c1

DRV-DNY-3e405af9-4
0.148

View
O=[N+]([O-])c1ccc(-n2nc(-c3cccnc3)cc2-c2ccc(F)cc2)c([N+](=O)[O-])c1

DRV-DNY-3e405af9-5
0.148

View
Cc1nc(SCC#N)c2oc3ccccc3c2n1

MAR-TRE-0fda4e82-15
0.147

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

DRA-CSI-7ec17797-15
0.147

View
Nc1cc2cccc(C(=O)Sc3cncc(F)c3)c2c(O)n1

JON-UIO-d041ac75-6
0.147

View
Cc1nc2c(c(=O)[nH]1)CCN(Cc1ccc3cccc(Cl)c3n1)CC2

MAR-TRE-c8530538-81
0.145

View
COc1ccc(-c2nc3c(Cl)nc(NC(=O)C4CCN(Cc5ccc([N+](=O)[O-])cc5)CC4)nc3n2C)cc1

DRA-CSI-0a78d9ba-15
0.145

View
O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(Cl)ccc1O

CHR-SOS-7098f804-3
0.144

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Clc1cncc2nc(-c3cccc4[nH]ccc34)oc12

JOH-UNI-f0df842c-4
0.144

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CC(NC(=O)c1cncnc1)(C(=O)O)c1cc(Br)ccc1F

MAR-TRE-8190bb11-92
0.144

View
O=C(Nc1cc(F)cc(Br)c1O)c1conc1CCl

MAR-TRE-a78003aa-38
0.144

View
O=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)cc2-c2ccc(Cl)cc2)c([N+](=O)[O-])c1

VID-DNY-1d288c6c-2
0.144

View
CSCc1noc(-c2nc3c([nH]2)CC(c2ccc(F)cc2)CNC3=O)n1

MAT-POS-ea426761-68
0.144

View
O=C(Nc1cncc2cc(F)ccc12)n1cnc(=O)c2ccc(Cl)cc21

BEN-DND-a88ffd65-5
0.144

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O=C(NC1(c2cccc(Br)c2)CCOCC1)c1cncnc1

MAR-TRE-8190bb11-20
0.143

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O=C(Cc1ccc(F)c(F)c1)NCC1(c2ccc(Cl)c(Cl)c2)CCOCC1

JUL-TUD-06b2044f-118
0.143

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N#Cc1ccc(CSc2nc3ccccc3o2)c(Cl)c1

MAR-TRE-14ce9fd6-24
0.143

View
Cc1nc(C)c(Br)c(NCCc2cc(F)cc(F)c2)n1

JAR-KUA-8c13982c-3
0.143

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

DRA-CSI-3ab97369-6
0.142

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

RED-RED-10c9212c-30
0.142

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NC(=O)c1cc(C(=O)c2ccccc2)cc2nc3c(C(=O)O)cccc3nc12

BER-UNK-c44c38d5-3
0.142

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CC(NC(=O)Nc1cc(F)cc(S(N)(=O)=O)c1)c1ccc(Cl)cc1

WIL-UNI-1faa9b10-24
0.142

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O=C(Cc1nc(O)oc1CCl)c1ccc(O)c(O)c1

MAR-TRE-8a25d817-98
0.141

View
O=C1C=C(c2ccco2)Cc2ccc(F)cc21

LYN-UNI-7bb260d6-9
0.141

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CC(NC(=O)CCl)c1cc(F)cc(Cl)c1

DAV-CRI-3edb475e-6
0.141

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Cc1cc(OCC(=O)Nc2cccnc2)ccc1[N+](=O)[O-]

KEI-TRE-d5e2018a-14
0.140

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

DRA-CSI-0a78d9ba-12
0.140

View
COc1ccc(-c2nc3c(Cl)nc(NC(=O)C4CCN(Cc5ccc(Br)cc5)CC4)nc3n2C)cc1

DRA-CSI-0a78d9ba-16
0.140

View
O=C1N(c2cncc3ccc(F)cc23)CCC12COc1ccc(Cl)cc12

MAT-POS-8293a91a-8
0.139

View
O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CCS(=O)(=O)c2cc(Cl)c(Cl)cc21

BEN-DND-f06bfa8e-4
0.139

View

Discussion:

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