Molecule Details

DRV-DNY-3e405af9-7 View Submission
O=[N+]([O-])c1ccc(-n2nc(-c3ccc4ccccc4c3)cc2-c2ccc(Cl)cc2)c([N+](=O)[O-])c1
Molecular Properties
SMILES:
O=[N+]([O-])c1ccc(-n2nc(-c3ccc4ccccc4c3)cc2-c2ccc(Cl)cc2)c([N+](=O)[O-])c1
MW: 470.872
Fraction sp3: 0.0
HBA: 6
HBD: 0
Rotatable Bonds: 5
TPSA: 104.1
cLogP: 6.8293
Covalent Warhead: ✗
Covalent Fragment: ✔️

nitro group

Oxygen-nitrogen single bond

Nitro compounds

aromatic NO2

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

DRV-DNY-3e405af9-8
0.810

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

DRV-DNY-3e405af9-2
0.810

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

VID-DNY-1d288c6c-3
0.707

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

VID-DNY-1d288c6c-2
0.696

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

VID-DNY-1d288c6c-4
0.646

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

VID-DNY-1d288c6c-5
0.646

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

VID-DNY-1d288c6c-8
0.627

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

VID-DNY-1d288c6c-1
0.568

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

VID-DNY-1d288c6c-7
0.554

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

VID-DNY-1d288c6c-11
0.554

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

VID-DNY-1d288c6c-6
0.552

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

VID-DNY-1d288c6c-10
0.552

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

DRV-DNY-3e405af9-1
0.541

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

VID-DNY-1d288c6c-13
0.535

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

VID-DNY-1d288c6c-9
0.511

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

VID-DNY-1d288c6c-12
0.511

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

DRV-DNY-3e405af9-6
0.511

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

DRV-DNY-3e405af9-5
0.511

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

DRV-DNY-3e405af9-3
0.485

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

DRV-DNY-3e405af9-4
0.479

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

DRV-DNY-3e405af9-9
0.413

View
O=C(CCl)N1N=C(c2ccc3ccccc3c2)CC1c1ccccc1

TAT-ENA-80bfd3e5-5
0.245

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

UNK-UNK-2ede4078-78
0.241

View
O/N=C1/C[C@@H](Sc2nc(-c3ccc4ccccc4c3)cc(C(F)(F)F)n2)[C@@H]2CO[C@H]1O2

BRU-UNI-248b30bc-47
0.240

View
COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)CCl)cc1

NIM-UNI-13494739-7
0.236

View
COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)CCl)cc1

TAT-ENA-80bfd3e5-17
0.236

View
O=C(CCl)N1CCN(C(=O)c2ccc3ccccc3c2)CC1

DRR-IMP-db50bf6e-2
0.227

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

AHN-SAT-de2502ba-3
0.224

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

LOR-NOR-c954e7ad-6
0.220

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1

MAK-UNK-7c9d1431-3
0.216

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1

DRR-IMP-dff87f5e-2
0.216

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O=c1ccc(-c2ccc3ccccc3c2)c2n1C[C@H]1C[C@@H]2CN(Cc2ccc(F)cc2)C1

BRU-UNI-418e22dc-1
0.215

View
N#CN1CC[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-7b413b46-3
0.214

View
N#CN1CCC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-7b413b46-7
0.214

View
N#CCN(c1c[nH]nc1CCl)S(=O)(=O)c1ccc2ccccc2c1

MAR-TRE-423310b6-52
0.211

View
O=C1N(c2cncc3ccccc23)CC[C@]12COc1ccc(Cl)cc12

JAG-UCB-f37eaa14-3
0.210

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

MAR-TRE-3e4e6814-65
0.209

View
CN1C(=O)N(c2cncc3ccccc23)C(=O)[C@@]12COc1ccc(Cl)cc12

VLA-UNK-83c3754c-2
0.208

View
O=c1c(-c2ccc3ccccc3c2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2ccccc2)C1

BRU-UNI-418e22dc-3
0.208

View
O=C1CC(N2C[C@]3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc32)C1

JAG-UCB-f37eaa14-9
0.208

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

TER-UNK-b9d4d16f-5
0.207

View
O=C1C(c2ccc(Cl)cc2)CCCN1c1cncc2ccccc12

ALP-POS-ce760d3f-8
0.205

View
O=C1N(c2cncc3ccccc23)CCCC12COc1ccc(Cl)cc12

VLA-UNK-c65c1026-1
0.205

View
O=C1Nc2ccc(Cl)cc2C12CCN(c1cncc3ccccc13)C2=O

MAT-POS-a9372f04-1
0.203

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

UNK-CYC-68f84b31-84
0.203

View
N#CCN1C[C@]2(CC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-626a1084-1
0.203

View
N#CCN1CC2(CC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-626a1084-3
0.203

View
CN1C(=O)CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MIC-UNK-45817b9b-2
0.200

View
O=c1sn(-c2cncc3ccccc23)c(=O)n1-c1cccc(Cl)c1

DAR-DIA-0f7b7cd9-6
0.200

View
O=C(Nc1cccnc1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1

KEI-TRE-d5e2018a-73
0.200

View
O=C1N(c2cncc3ccccc23)CCC[C@]12CCOc1ccc(Cl)cc12

MAT-POS-e20a5dfb-1
0.200

View
O=C1N(c2cncc3ccccc23)CCC[C@@]12CCOc1ccc(Cl)cc12

MAT-POS-e20a5dfb-2
0.200

View
Cn1ccnc1CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

EDJ-MED-0d144977-5
0.200

View
O=C1N(c2cncc3ccccc23)CCCC12CCOc1ccc(Cl)cc12

ALP-POS-477dc5b7-5
0.200

View
O=C1N(c2cncc3ccccc23)CCCC12CCOc1ccc(Cl)cc12

ALP-POS-e0fe77e5-7
0.200

View
O=c1[nH]cc(-c2cn(-c3cncc4ccccc34)c(=O)cc2-c2cc(Cl)cc(OCCC(F)(F)F)c2)c(=O)[nH]1

DAR-DIA-d6e5861b-3
0.200

View
O=C1NCCN1CCN1C[C@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc21

JAG-UCB-f37eaa14-5
0.198

View
CC(C)[C@]1(O)C[C@@H](N2C[C@]3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc32)C1

JAG-UCB-f37eaa14-7
0.198

View
CCN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

ALP-POS-ecbed2ba-18
0.197

View
N#CC1(S(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

EDJ-MED-accc2c4d-4
0.197

View
O=C1N(c2cncc3ccccc23)CC[C@]12CN(CCNC1CC1)c1ccc(Cl)cc12

JAG-UCB-f37eaa14-4
0.197

View
N#CCN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-aa57768f-8
0.197

View
N#CCN1C[C@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-aa57768f-2
0.197

View
COc1ccc(Cl)cc1N1CCN(C(=O)c2cncc3ccccc23)CC1=O

MIC-UNK-b9827f26-4
0.197

View
CN1C(=O)CC(O)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MAT-POS-f9802937-2
0.197

View
O=C1C[C@]2(CNCc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

JOH-MSK-1f2dff76-4
0.197

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O=C1C[C@@]2(CNCc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

JOH-MSK-1f2dff76-3
0.197

View
O=C1N(c2cncc3ccccc23)CCC12CCOc1ccc(Cl)cc12

ALP-POS-477dc5b7-4
0.197

View
O=C1N(c2cncc3ccccc23)CCC12CCOc1ccc(Cl)cc12

MAT-POS-983b399a-1
0.197

View
O=C1N(c2cncc3ccccc23)CC[C@@]12CCOc1ccc(Cl)cc12

EDJ-MED-159244ea-1
0.197

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

LOR-NOR-c954e7ad-5
0.196

View
O=C1N(c2cncc3ccccc23)CC[C@]12CN(CCn1ccnc1)c1ccc(Cl)cc12

JAG-UCB-f37eaa14-8
0.195

View
Cn1cncc1CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

EDJ-MED-0d144977-2
0.195

View
O=C1C[C@@H](N2C[C@]3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc32)N1

JAG-UCB-f37eaa14-6
0.195

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

KEI-TRE-d5e2018a-60
0.195

View
CN1CCN(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

BEN-DND-f2e727cd-3
0.195

View
N#CN1C[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-7b413b46-4
0.195

View
N#CN1CC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-7b413b46-8
0.195

View
O=C1C2C=CC=CC2[Se]N1c1ccc2ccccc2c1

AMI-CSI-2ea5bed6-8
0.194

View
CNC(=O)CN1CC2(CNN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

EDJ-MED-fed7ac0b-1
0.194

View
CNC(=O)CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

EDJ-MED-8bb691af-8
0.194

View
CNC(=O)CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-14142a25-10
0.194

View
CNC(=O)CN1C[C@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-14142a25-1
0.194

View
CNC(=O)CN1C[C@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

MIK-ENA-37e0b697-1
0.194

View
CNC(=O)CN1C[C@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

LUO-POS-9931618f-1
0.194

View
CNC(=O)CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)c(Cl)cc2C1=O

ALP-POS-afe0272e-2
0.194

View
CNC(=O)CN1C[C@@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

MIK-ENA-794411b8-1
0.194

View
C#CCN1CC2(CC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-626a1084-4
0.194

View
C#CCN1C[C@]2(CC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-626a1084-2
0.194

View
CNC(=O)CN1C[C@@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

LUO-POS-9931618f-2
0.194

View
O=C1N(c2cncc3ccccc23)CCCC12CCOc1cc(Cl)c(Cl)cc12

ALP-POS-e0fe77e5-4
0.194

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

DRV-DNY-5c7d8ee8-12
0.193

View
N#Cc1ccccc1C1CN(c2cncc3ccccc23)C(=O)CC1c1cc(Cl)cc(OCCC(F)(F)F)c1

DAR-DIA-f6ee7aeb-2
0.193

View
O=C1CN(C(=O)C2CCCCC2)[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-34f3ed0c-17
0.193

View
Cc1nc(CN2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)c[nH]1

EDJ-MED-0d144977-1
0.193

View
O=C1CC(c2cccc(Cl)c2)C(c2c[nH]c(=O)[nH]c2=O)CN1c1cncc2ccccc12

DAR-DIA-f6ee7aeb-6
0.192

View
CNC(=O)CN1Cc2ccc(Cl)cc2C2(C1)C(=O)N(c1cncc3ccccc13)CC2(C)C

MAT-POS-50a80394-7
0.192

View
CNC(=O)CN1Cc2ccc(Cl)cc2C2(C1)C(=O)N(c1cncc3ccccc13)CC2(C)C

LUO-POS-f7b1afe6-4
0.192

View
CN1C(=O)N(c2cncc3ccccc23)C(=O)C12CCOc1ccc(Cl)cc12

BEN-BAS-c2bc0d80-7
0.192

View
O=C1Nc2ccc(-c3ccc(Cl)cc3)cc2C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]12

BRU-UNI-418e22dc-6
0.192

View

Discussion:

Contributor: Dr. Vidya Desai, Dnyanprassarak Mandals College and Research Cenre - Fri, 03 Apr 2020 03:59:58 +0000