Molecule Details

DRV-DNY-3e405af9-1 View Submission
O=[N+]([O-])c1ccc(-c2cc(-c3ccc(F)cc3)n(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])n2)cc1
Molecular Properties
SMILES:
O=[N+]([O-])c1ccc(-c2cc(-c3ccc(F)cc3)n(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])n2)cc1
MW: 449.354
Fraction sp3: 0.0
HBA: 8
HBD: 0
Rotatable Bonds: 6
TPSA: 147.24
cLogP: 5.07
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(-c3ccc(F)cc3)cc2-c2ccc(F)cc2)c([N+](=O)[O-])c1

VID-DNY-1d288c6c-11
0.934

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

VID-DNY-1d288c6c-12
0.838

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

VID-DNY-1d288c6c-5
0.824

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

VID-DNY-1d288c6c-10
0.824

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

VID-DNY-1d288c6c-9
0.812

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

DRV-DNY-3e405af9-6
0.812

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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
0.754

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

DRV-DNY-3e405af9-5
0.730

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

VID-DNY-1d288c6c-3
0.721

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

VID-DNY-1d288c6c-7
0.710

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

DRV-DNY-3e405af9-2
0.692

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

DRV-DNY-3e405af9-4
0.662

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

VID-DNY-1d288c6c-1
0.657

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

VID-DNY-1d288c6c-4
0.653

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

VID-DNY-1d288c6c-8
0.653

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

VID-DNY-1d288c6c-2
0.640

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

VID-DNY-1d288c6c-6
0.632

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

DRV-DNY-3e405af9-3
0.600

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

DRV-DNY-3e405af9-9
0.581

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

DRV-DNY-3e405af9-7
0.541

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

DRV-DNY-3e405af9-8
0.535

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

TER-UNK-b9d4d16f-5
0.242

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

LOR-NOR-c954e7ad-5
0.221

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

MAR-TRE-3e4e6814-66
0.218

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Cc1ccc2c(-c3ccnn3C)c(-c3ccc(F)cc3)nn2n1

ALV-UNI-7ff1a6f9-32
0.208

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

LOR-NOR-c954e7ad-6
0.207

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

UNK-UNK-2ede4078-78
0.206

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N#CCCn1cc(CO)c(-c2ccc(F)cc2)n1

MAR-TRE-a3327163-85
0.205

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Cc1cnc2c(-c3cc(C)n[nH]3)c(-c3ccc(F)cc3)nn2c1

ALV-UNI-7ff1a6f9-28
0.204

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Cc1cnc2c(-c3ccnn3C)c(-c3ccc(F)cc3)nn2c1

ALV-UNI-7ff1a6f9-24
0.202

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

UNK-CYC-68f84b31-84
0.202

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Cc1cc(-c2c(-c3ccc(F)cc3)nn3nc(C)ccc23)[nH]n1

ALV-UNI-7ff1a6f9-36
0.200

View
Cc1ccc2c(-c3cnc(N)nc3)c(-c3ccc(F)cc3)nn2n1

ALV-UNI-7ff1a6f9-35
0.196

View
Cc1cnc2c(-c3cnc(N)nc3)c(-c3ccc(F)cc3)nn2c1

ALV-UNI-7ff1a6f9-27
0.194

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

GER-UNI-05c7e912-1
0.194

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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
0.191

View
Cc1cnc2c(-c3ccnc(N)c3)c(-c3ccc(F)cc3)nn2c1

ALV-UNI-7ff1a6f9-26
0.188

View
O=c1[nH]nc2c(-c3nc(-c4ccc(F)cc4)no3)cccn12

KOV-VNK-5e1a909f-56
0.188

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

DRA-CSI-7ec17797-13
0.187

View
Cc1cc(C(=O)Nc2cnc3nccn3c2)nn1-c1ccc(F)cc1

WIL-UNI-d4749f31-15
0.187

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

AHN-SAT-de2502ba-3
0.185

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

LYN-UNI-b265e4fd-5
0.184

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

MAT-POS-162a9720-5
0.184

View
Cc1cnc2c(-c3ccncc3)c(-c3ccc(F)cc3)nn2c1

ALV-UNI-7ff1a6f9-10
0.184

View
Cc1ccn2c(-c3ccnn3C)c(-c3ccc(F)cc3)nc2c1

ALV-UNI-7ff1a6f9-17
0.184

View
O=C(CSc1cc(C(F)(F)F)cc(-c2ccc(F)cc2)n1)Nc1cccnc1

KEI-TRE-d5e2018a-62
0.183

View
Cc1ccn2c(-c3cnc(N)nc3)c(-c3ccc(F)cc3)nc2c1

ALV-UNI-7ff1a6f9-19
0.182

View
Cc1ccc2c(-c3ccnc(N)c3)c(-c3ccc(F)cc3)nn2n1

ALV-UNI-7ff1a6f9-34
0.180

View
CCNc1ncc(C#N)cc1CNS(=O)(=O)c1ccc(F)cc1

GAB-REV-df64cf17-9
0.180

View
Cc1cnc2c(-c3cccnc3)c(-c3ccc(F)cc3)nn2c1

ALV-UNI-7ff1a6f9-11
0.178

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O=C1c2ccc(F)cc2C(=O)N1c1cccnc1

MAR-TRE-74c6519b-26
0.178

View
O=c1[nH]c2ccc(-c3csc(NCc4ccc(F)cc4)n3)cc2o1

RED-RED-10c9212c-6
0.178

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

MAR-LAB-ff9967db-23
0.178

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

MAT-POS-e10a589d-3
0.177

View
Cc1ccn2c(-c3cc(C)n[nH]3)c(-c3ccc(F)cc3)nc2c1

ALV-UNI-7ff1a6f9-20
0.177

View
Cc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)nn2n1

ALV-UNI-7ff1a6f9-2
0.177

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

LON-WEI-ff7b210a-2
0.177

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

DRA-CSI-7ec17797-16
0.177

View
Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)NCc3cccc([C@@]4(C)NC(=O)NC4=O)c3)c12

VLA-UNK-c3e99b7a-6
0.176

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

SAD-SAT-2ceae68f-5
0.176

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O=C(SCF)C1CCN(C(=O)c2ccc(F)cc2)CC1

GIA-UNK-995df016-16
0.176

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

MAK-UNK-7c9d1431-6
0.176

View
Cc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)nn2c1

ALV-UNI-7ff1a6f9-1
0.175

View
Cc1ccn2c(-c3ccncc3)c(-c3ccc(F)cc3)nc2c1

ALV-UNI-7ff1a6f9-7
0.175

View
CC1=C(C(=O)Nc2cccnc2)C(c2ccc([N+](=O)[O-])cc2)n2ncnc2N1

KEI-TRE-d5e2018a-35
0.174

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

JON-UIO-d28d79fe-1
0.173

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Cc1cnc2c(-c3cnn(C)c3)c(-c3ccc(F)cc3)nn2c1

ALV-UNI-7ff1a6f9-25
0.173

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

MAK-UNK-c74072e5-10
0.173

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CC(=O)NCCc1c(O)[nH]c2ccc(F)cc12

SAN-PRS-3c4a6997-5
0.172

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COc1ccc2c(=O)cc(-c3ccc(F)cc3)oc2c1

LYN-UNI-b265e4fd-2
0.172

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CC(=O)NCCc1c(N2CCN(C(=O)Cc3c[nH]c4ncccc34)CC2)[nH]c2ccc(F)cc12

MAK-UNK-10572812-10
0.172

View
Cc1ccc2c(-c3cnn(C)c3)c(-c3ccc(F)cc3)nn2n1

ALV-UNI-7ff1a6f9-33
0.172

View
Cc1ccc2c(-c3ccc4[nH]ncc4c3)c(-c3ccc(F)cc3)nn2n1

ALV-UNI-7ff1a6f9-30
0.171

View
Cc1ccc2c(-c3cccnc3)c(-c3ccc(F)cc3)nn2n1

ALV-UNI-7ff1a6f9-5
0.170

View
O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)NCc1ccc(F)cc1

MAR-TRE-b77b7921-7
0.169

View
O=C(CN1N=C(c2ccc(F)cc2)Cn2c(cc3ccccc32)C1=O)N1CCOCC1

DAV-UNK-d94803a2-1
0.169

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

DRA-CSI-0a78d9ba-3
0.169

View
Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1

MAT-POS-b5746674-57
0.169

View
Cc1ccc2c(-c3ccc4cn[nH]c4c3)c(-c3ccc(F)cc3)nn2n1

ALV-UNI-7ff1a6f9-31
0.168

View
CCNc1ncc(C#N)cc1Oc1nc(-c2ccc(F)cc2)cs1

GAB-REV-df64cf17-8
0.168

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

DRA-CSI-3ab97369-3
0.168

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

DRA-CSI-0a78d9ba-15
0.168

View
Cc1cnc2c(-c3ccc4[nH]ncc4c3)c(-c3ccc(F)cc3)nn2c1

ALV-UNI-7ff1a6f9-22
0.167

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

CHR-SOS-7098f804-1
0.167

View
O=c1[nH]cc(-c2cc(-c3cc(Cl)c(F)c(OCc4ccccc4Cl)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1

VLA-UNK-792b5d03-4
0.167

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

DRP-THE-fc26dc53-1
0.167

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Cc1cnc2c(-c3ccc4cn[nH]c4c3)c(-c3ccc(F)cc3)nn2c1

ALV-UNI-7ff1a6f9-23
0.167

View
O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(-c2ccc(F)cc2)on1)N1CCN(c2ccccc2)CC1

BRU-UNI-418e22dc-7
0.165

View
O=C1C=CC[C@@H](Oc2ccc(F)cc2)N1c1ccc(-c2cc[nH]c2)[nH]1

DEM-REL-172c3d60-7
0.165

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

TAT-ENA-80bfd3e5-25
0.165

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

MAK-UNK-7c9d1431-4
0.165

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O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1

CHR-SOS-7098f804-6
0.165

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Cc1nn(-c2ccc(F)cc2)c2c1C1(CCCCC1)SCC(=O)N2

CHR-GRO-51f79798-4
0.163

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

CHR-SOS-7098f804-3
0.163

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

MAR-TRE-a3327163-63
0.163

View
O=C(CCl)N1CCN(C(=O)c2ccc(F)cc2)CC1

DRR-IMP-db50bf6e-1
0.163

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Cc1ccncc1-n1cc(-c2c[nH]c(=O)[nH]c2=O)c(-c2cc(Cl)cc(OCCC(F)(F)F)c2)cc1=O

DAR-DIA-d6e5861b-7
0.163

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

KEI-TRE-d5e2018a-60
0.162

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Cc1nc(-c2c(C#N)n(-c3cccnc3)c(=O)n2-c2cccc(F)c2)co1

STE-UNK-28609fce-1
0.162

View
O=C(NC1CCN(c2ccc(Cl)cc2F)C1=O)c1cncnc1

MAR-TRE-e82e6c98-33
0.162

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Discussion:

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