Molecule Details

VID-DNY-1d288c6c-7 View Submission
O=[N+]([O-])c1ccc(-n2nc(-c3ccc(Br)cc3)cc2-c2ccc(Br)cc2)c([N+](=O)[O-])c1
Molecular Properties
SMILES:
O=[N+]([O-])c1ccc(-n2nc(-c3ccc(Br)cc3)cc2-c2ccc(Br)cc2)c([N+](=O)[O-])c1
MW: 544.159
Fraction sp3: 0.0
HBA: 6
HBD: 0
Rotatable Bonds: 5
TPSA: 104.1
cLogP: 6.5477
Covalent Warhead: ✗
Covalent Fragment: ✔️

nitro group

Oxygen-nitrogen single bond

Nitro compounds

Filter9_metal

aromatic NO2

aryl bromide

Dye 16 (1)

nitro aromatic 2+

Dinitrobenzene_3

Nitro_more_than_one

O=C(CCl)N1CCN(Cc2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-23

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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
0.919

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

VID-DNY-1d288c6c-4
0.877

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

VID-DNY-1d288c6c-8
0.877

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

VID-DNY-1d288c6c-9
0.864

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

VID-DNY-1d288c6c-12
0.864

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

VID-DNY-1d288c6c-6
0.848

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

VID-DNY-1d288c6c-3
0.742

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

VID-DNY-1d288c6c-11
0.731

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

DRV-DNY-3e405af9-8
0.711

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

DRV-DNY-3e405af9-1
0.710

View
O=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)cc2-c2ccccc2)c([N+](=O)[O-])c1

VID-DNY-1d288c6c-1
0.676

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

VID-DNY-1d288c6c-5
0.671

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

VID-DNY-1d288c6c-2
0.658

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

VID-DNY-1d288c6c-10
0.649

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

DRV-DNY-3e405af9-6
0.640

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

DRV-DNY-3e405af9-5
0.575

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

DRV-DNY-3e405af9-7
0.554

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

DRV-DNY-3e405af9-2
0.548

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

DRV-DNY-3e405af9-4
0.518

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

DRV-DNY-3e405af9-3
0.473

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

DRV-DNY-3e405af9-9
0.473

View
O=C(O)CN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21

LOR-NOR-c954e7ad-5
0.226

View
O=C1C(=O)N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc21

LOR-NOR-c954e7ad-6
0.211

View
O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2/C=N/c2ccccc2O)cc1

TER-UNK-b9d4d16f-5
0.210

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N#Cc1ccc(N2CCN(c3cncc4ccccc34)CC2)c([N+](=O)[O-])c1

UNK-UNK-2ede4078-78
0.210

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

DRV-DNY-5c7d8ee8-12
0.206

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

AHN-SAT-de2502ba-3
0.202

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

DRV-DNY-5c7d8ee8-8
0.200

View
Cc1nc(C2CCN(C(=O)c3ccc(Br)cc3)CC2)n[nH]1

RED-RED-10c9212c-1
0.194

View
COc1ccc(-c2cc(O)n(CCC#N)n2)cc1

MAR-TRE-a3327163-63
0.193

View
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1

GER-UNI-05c7e912-1
0.185

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

DRV-DNY-5c7d8ee8-9
0.184

View
N#CC(NC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1)c1ccccc1C(F)(F)F

UNK-CYC-68f84b31-84
0.184

View
CCc1nn2c(-c3ccccn3)ccnc2c1-c1ccc(Br)cc1

MAT-POS-b5746674-122
0.184

View
Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1cccnc1

KEI-TRE-d5e2018a-45
0.184

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

HAO-BIO-c9aafde3-10
0.183

View
Cc1ccc(C)c(N2CCN(C(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)CC2)c1

MAR-LAB-ff9967db-23
0.181

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

DRA-CSI-7ec17797-13
0.180

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

DRA-CSI-7ec17797-16
0.180

View
C=CC(=O)N(C)CC(=O)N1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1

SAD-SAT-2ceae68f-5
0.179

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

DRV-DNY-5c7d8ee8-11
0.175

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

DRV-DNY-5c7d8ee8-10
0.175

View
O=c1c2ccccc2c(-c2ccc(Br)cc2)nn1CC(O)CN1CCOCC1

RED-RED-10c9212c-53
0.171

View
C=CC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1

DAV-IMP-59dd6621-23
0.170

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

MAR-TRE-04c86cea-13
0.170

View
O=C(CCl)N1CCC(C(=O)N2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])CC2)CC1

SAD-SAT-9a6c5cf3-1
0.167

View
O=C(CCl)N1CCN(c2ccccc2[N+](=O)[O-])CC1

AAR-POS-d2a4d1df-28
0.167

View
O=C(Cn1nc(-c2cccc([N+](=O)[O-])c2)c2ccccc2c1=O)Nc1cccnc1

KEI-TRE-d5e2018a-60
0.165

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

MAK-UNK-c74072e5-10
0.165

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CN(C)c1nc(NC(=O)C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)nc2[nH]cnc12

DRA-CSI-7ec17797-9
0.164

View
N#CCN1CCN(CC(=O)c2ccc(Br)cc2)CC1

MAR-TRE-0fda4e82-39
0.163

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N#CCCn1nc(-c2ccccc2)cc1O

MAR-TRE-1c920f6f-73
0.163

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

DRA-CSI-0a78d9ba-3
0.163

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

DRA-CSI-0a78d9ba-15
0.161

View
O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cccc(Cl)c1

CHR-SOS-7098f804-2
0.161

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

DRA-CSI-3ab97369-3
0.161

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

MAT-POS-162a9720-5
0.161

View
O=[N+]([O-])c1ccc(N2CCN(c3ccccc3)CC2)c2ccncc12

UNK-UNK-2ede4078-12
0.160

View
NS(=O)(=O)c1ccc(Br)cc1

AAR-POS-d2a4d1df-15
0.159

View
CN(C)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1

ALP-POS-8df010a9-1
0.158

View
O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O

DRP-THE-fc26dc53-1
0.158

View
O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O

CHR-SOS-7098f804-1
0.158

View
O=C(CCl)N1CC2CC1CN2c1ccccc1[N+](=O)[O-]

MAK-UNK-3f402c2b-6
0.158

View
O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccccc1

DAV-IMP-59dd6621-10
0.157

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

DRA-CSI-0a78d9ba-2
0.157

View
O=C(CCl)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1

MAK-UNK-7c9d1431-4
0.156

View
O=C(CCl)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1

TAT-ENA-80bfd3e5-25
0.156

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

DRA-CSI-0a78d9ba-7
0.156

View
COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1cccnc1)S(C)(=O)=O

KEI-TRE-d5e2018a-2
0.156

View
CC(=O)c1ccc(Cc2ccc(Br)cc2)c2[nH]c(=O)n(-c3cccnc3)c12

NIM-UNI-36e12f95-4
0.156

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

DRA-CSI-0a78d9ba-16
0.156

View
O=C1C(=O)N(Cc2ccc(Br)cc2)c2c(Br)cccc21

LOR-NEU-c8f11034-2
0.156

View
C=CC(=O)N(CC)CC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1

SAD-SAT-1f400d17-5
0.155

View
N#CC(NC(=O)c1cncnc1)c1ccc(Br)cc1

MAR-TRE-92684b97-63
0.154

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

MAK-UNK-7c9d1431-6
0.154

View
O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)Nc1cccnc1

MAR-TRE-3e4e6814-65
0.154

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

DRA-CSI-3ab97369-5
0.154

View
NC(=O)C(=O)NN1C(=O)c2cc(-c3cccc(F)c3)ccc21

JON-UIO-d28d79fe-1
0.153

View
N#CCSCC(=O)Nc1ccc(Br)cc1

MAR-TRE-14ce9fd6-68
0.153

View
Cc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCCCN(C)C)cc1

MAD-UNK-61a3d09b-1
0.152

View
Cc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCCCN(C)C)cc1

MAD-UNK-b88a1e4d-1
0.152

View
Cc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCCCN(C)C)cc1

MAD-UNK-45f6a6f4-1
0.152

View
Cc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCCCN(C)C)cc1

DIS-UNK-55652835-1
0.152

View
N#CCCS(=O)(=O)c1ccc(Br)cc1

MAR-TRE-1c920f6f-80
0.152

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

LON-WEI-5e7d1b3e-67
0.152

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

LON-WEI-4d77710c-67
0.152

View
CCN(CC1COc2ccccc2O1)C(=O)c1cc(=O)[nH]c2ccc([N+](=O)[O-])cc12

MAT-POS-590ac91e-52
0.151

View
C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(Cc2ccc(Br)cc2)C1=O

MAR-TRE-e86a56b5-78
0.151

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

MAR-TRE-8190bb11-89
0.150

View
O=C(Nc1ccccc1)Nc1cnc2ccc([N+](=O)[O-])cc2n1

ROD-LAS-d5538ff9-9
0.150

View
Cn1c(=O)c2cc(C#N)c(N)nc2n(C)c1=O

MAR-TRE-6c5ef77a-72
0.149

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

KEI-TRE-d5e2018a-14
0.149

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CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1

KEI-TRE-6cfd789b-2
0.149

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COCCn1ccc(Br)cc1=O

MAT-POS-162a9720-13
0.148

View
CC(CO)C(NC(=O)c1cncnc1)c1ccc(Br)cc1

MAR-TRE-8190bb11-72
0.147

View
C=C1NC=C(c2cccc(Br)c2)C(=O)N1c1cccnc1

NIM-UNI-534877e5-1
0.147

View
NCCn1cc(C(=O)N2CC3(CCC3)c3cc(Br)ccc32)cn1

RAI-NOV-2f6a9876-5
0.147

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

MAR-TRE-0fda4e82-4
0.147

View
O=C(c1ccc(Cn2cc(-c3cccc(Br)c3)c(=O)n(-c3cccnc3)c2=O)cc1)N1CCOCC1

NIM-UNI-534877e5-2
0.146

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1

DRR-IMP-dff87f5e-7
0.146

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Discussion:

Contributor: Vidya Desai, Dnyanprassarak Mnadal's College and Research Centre - Thu, 02 Apr 2020 18:28:07 +0000