Molecule Details

DAV-IMP-59dd6621-10 View Submission
O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccccc1
Molecular Properties
SMILES:
O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccccc1
MW: 253.257
Fraction sp3: 0.0
HBA: 3
HBD: 0
Rotatable Bonds: 4
TPSA: 60.21
cLogP: 3.4909
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-7502909091
MolPort: MolPort-000-924-733

nitro group

Oxygen-nitrogen single bond

Filter44_michael_acceptor2

aromatic NO2

Ketone

Dye 16 (1)

Dye 9

vinyl michael acceptor1

phenylethene

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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O=C(/C=C/c1ccccc1)c1ccccc1

DAV-IMP-59dd6621-12
0.540

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

DAV-IMP-59dd6621-11
0.492

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O=C(/C=C/c1ccccc1)Nc1ccc(/C=C/C(=O)c2ccccc2)cc1

AAR-POS-fca48359-2
0.397

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O=C(/C=C/c1cnc2ccccc2n1)c1cccc([N+](=O)[O-])c1

DRV-DNY-ae159ed1-9
0.359

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

CHR-SOS-7098f804-6
0.333

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O=C(/C=C/c1cnc2ccccc2n1)c1ccccc1

DRV-DNY-ae159ed1-1
0.329

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O=C(/C=C/c1cnc2ccccc2n1)c1ccc([N+](=O)[O-])cc1

DRV-DNY-ae159ed1-8
0.312

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O=C(Nc1cccnc1)N(c1ccccc1)c1cccc([N+](=O)[O-])c1

EMI-TUK-a58865cc-2
0.304

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O=C(Nc1cc(NC(=O)c2ccccc2)cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1)c1ccccc1

AAR-POS-fca48359-1
0.301

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

ROD-LAS-d5538ff9-9
0.275

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

MAK-UNK-7c9d1431-4
0.273

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

TAT-ENA-80bfd3e5-25
0.273

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

CHR-SOS-7098f804-2
0.267

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

LOR-NOR-c954e7ad-5
0.250

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O=C(Cc1cccc([N+](=O)[O-])c1)Nc1cccc2cnccc12

UNK-UNK-2ede4078-51
0.244

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CN(CCCCNC(=O)/C=C/c1ccccc1)CCCNC(=O)/C=C/c1ccccc1

MIC-FED-19b1f86d-4
0.240

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

MAT-POS-162a9720-5
0.239

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O=C(CCl)N1CCN(C(=O)c2ccccc2)CC1

MAK-UNK-987948f6-2
0.239

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O=C(/C=C/c1cnc2ccccc2n1)c1cccc(Br)c1

DRV-DNY-ae159ed1-10
0.235

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CCOC(=O)/C(=C/c1cccc(OC)c1)C(=O)c1ccccc1

DAV-IMP-59dd6621-3
0.235

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O=C(/C=C/c1cnc2ccccc2n1)c1ccc(O)cc1

DRV-DNY-ae159ed1-11
0.234

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O=C(Nc1ccccc1)c1ccccc1

CHR-SOS-7098f804-9
0.233

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

VID-DNY-1d288c6c-1
0.232

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

LOR-NOR-c954e7ad-6
0.231

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CC(=O)CCc1ccccc1CC(=O)c1ccccc1

ERI-WAB-212bafa6-1
0.229

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

TER-UNK-b9d4d16f-5
0.227

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CS(=O)(=O)N(CC(=O)Nc1cccnc1)c1cccc([N+](=O)[O-])c1

KEI-TRE-d5e2018a-4
0.227

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O=C(/C=C/c1ccccc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

BEN-DND-03ad4429-4
0.226

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O=C(/C=C1\C(=O)N(C(=O)CCl)c2ccccc21)c1ccccc1

CHR-GRO-516f90f3-1
0.222

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O=C(NCCN1CCN(C(=O)CCl)CC1)c1ccccc1

STE-KUL-2e0d2e88-1
0.221

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O=C(/C=C/c1cnc2ccccc2n1)c1cccc(O)c1

DRV-DNY-ae159ed1-12
0.220

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O=C(Nc1ccccc1)c1cccc(Cl)c1

CHR-SOS-7098f804-8
0.217

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Nc1cccc(C(=O)/C=C/c2cnc3ccccc3n2)c1

DRV-DNY-ae159ed1-14
0.217

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O=C(NC1CCN(C(=O)CCl)CC1)c1ccccc1

AAR-POS-0daf6b7e-5
0.216

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COc1ccc(C2CC(c3cccs3)=NN2C(=O)CCl)cc1COc1cccc([N+](=O)[O-])c1

MAR-LAB-ff9967db-36
0.216

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COc1ccc(OC(=O)c2ccccc2)c(C(C)=O)c1

LYN-UNI-7bb260d6-12
0.216

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O=C(/C=C/c1cnc2ccccc2n1)c1ccncc1

DRV-DNY-ae159ed1-15
0.215

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O=C(CCl)N1Cc2cc3c([N+](=O)[O-])cccc3cc2C(c2ccccc2)C1

SAL-INS-1c7a5a55-5
0.215

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

ALP-POS-8df010a9-1
0.214

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

VID-DNY-1d288c6c-2
0.213

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O=C(Nc1cccnc1)c1cc(C(=O)Nc2cccnc2)cc([N+](=O)[O-])c1

KEI-TRE-d5e2018a-90
0.213

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O=C(/C=C/c1cnc2ccccc2n1)c1ccc(Br)cc1

DRV-DNY-ae159ed1-4
0.212

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O=C(/C=C/c1cnc2ccccc2n1)c1ccc(I)cc1

DRV-DNY-ae159ed1-5
0.212

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Nc1ccc(C(=O)/C=C/c2cnc3ccccc3n2)cc1

DRV-DNY-ae159ed1-13
0.212

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O=C(/C=C/c1cnc2ccccc2n1)c1ccc(F)cc1

DRV-DNY-ae159ed1-2
0.212

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Cc1ccc(C(=O)/C=C/c2cnc3ccccc3n2)cc1

DRV-DNY-ae159ed1-6
0.212

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O=C(/C=C/c1cnc2ccccc2n1)c1ccc(Cl)cc1

DRV-DNY-ae159ed1-3
0.212

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O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1

LON-WEI-1908424e-1
0.212

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O=C(/C=C/c1cccc(Cl)c1)Nc1nncn1C1CC1

NAU-LAT-e1818702-3
0.212

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O=C(NC1C2CC(C1NCc1ccccc1)N(C(=O)CCl)C2)c1ccccc1

MAK-UNK-10799360-2
0.211

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

VID-DNY-1d288c6c-10
0.211

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

VID-DNY-1d288c6c-6
0.211

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O=C(CCl)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1

MAK-UNK-7c9d1431-27
0.211

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

MAK-UNK-7c9d1431-6
0.211

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

AAR-POS-d2a4d1df-28
0.211

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O=C(NCc1ccccc1)NCc1cccc(NC(=O)c2ccccc2)c1

AAR-UNI-c25c2f1e-2
0.210

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O=C(NCc1cccc(NC(=O)c2ccccc2)c1)Nc1ccccc1

AAR-UNI-c25c2f1e-82
0.210

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O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1

AAR-UNI-c25c2f1e-65
0.210

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Cc1cccc(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)c1

GIA-UNK-7337c2f3-8
0.210

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O=C(O)CNCC1CCCN(S(=O)(=O)/C=C/c2cccc(Cl)c2)C1

TAT-ENA-80bfd3e5-14
0.209

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O=C(CCl)N1CCN(C(=O)Nc2ccccc2)CC1

AHN-SAT-de2502ba-7
0.208

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O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1O

CHR-SOS-7098f804-5
0.208

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COc1ccc(C(=O)/C=C/c2cnc3ccccc3n2)cc1

DRV-DNY-ae159ed1-7
0.207

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COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(O)cc1

SAL-UNI-60119594-10
0.207

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CN1C=CN(C(=O)Cc2cccc(C(=O)CNCc3ccccc3F)c2)C=C1

JOR-WAB-2fd4136b-1
0.207

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O=C(CCl)N1CCN(C(=O)c2cccc(Cl)c2)CC1

MAK-UNK-6ca90168-15
0.205

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CC(=O)c1cccc(NC(=O)C2CCN(C(=O)CCl)CC2)c1

LON-WEI-120e5cf5-19
0.205

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O=C(S)C1CCN(C(=O)c2ccccc2)CC1

GIA-UNK-5ec6c2b8-1
0.203

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N#Cc1cccc(C(=O)Nc2ncc([N+](=O)[O-])s2)c1

GAB-FAC-0d239413-1
0.202

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O=C(CCl)N1CCN(C(c2ccccc2)c2cccc(-c3ccccc3)c2)CC1

GIA-UNK-7337c2f3-11
0.202

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O=C(CCl)N1CCN(C/C=C/c2ccccc2)CC1

SAD-SAT-65574d3f-1
0.200

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CC1=C(C(=O)Nc2cccnc2)C(c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1

KEI-TRE-d5e2018a-48
0.200

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O=C(CCl)N1CCN(C/C=C/c2ccccc2)CC1

AHN-SAT-de2502ba-14
0.200

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

KEI-TRE-d5e2018a-60
0.198

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CC(=O)/C=C/CN1CCC(C(=O)Nc2ccccc2)CC1

BEN-DND-031a96cc-5
0.198

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

DRP-THE-fc26dc53-1
0.198

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O=C(/C=C/c1cnc2ccccc2n1)c1cccnc1

DRV-DNY-ae159ed1-16
0.198

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O=C(CCl)N1CCN(C(c2ccccc2)c2cccc(Cl)c2)CC1

GIA-UNK-7337c2f3-2
0.198

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O=C(CCl)N1CCN(C(c2ccccc2)c2cccc(Cl)c2)CC1

DAR-DIA-3e9bbd81-12
0.198

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

CHR-SOS-7098f804-1
0.198

View
O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-86
0.197

View
O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-15
0.197

View
O=C(CCl)N1CCN(C(c2ccccc2)c2ccccc2)CC1

SIM-SYN-f15aaa3a-1
0.197

View
C=CC(=O)c1cccc(N(C(=O)C2CCOc3ccccc32)c2cnccc2C)c1

CHE-UNK-1fcbaeee-4
0.196

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

UNK-CYC-68f84b31-84
0.196

View
O=C(CCl)N1CCN(C(c2ccccc2)c2cccc(F)c2)CC1

GIA-UNK-7337c2f3-5
0.195

View
O=C(Sc1cncc(Br)c1)c1ccccc1

JON-UIO-d041ac75-1
0.194

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

MAT-POS-590ac91e-52
0.192

View
O=C(NC(=O)c1ccccc1)NC1CCCCC1

ZAC-WAB-b0242612-1
0.192

View
CC(C)CCc1ccccc1CC(=O)c1ccccc1

ERI-WAB-212bafa6-2
0.192

View
O=C(Sc1cncc(F)c1)c1ccccc1

JON-UIO-d041ac75-2
0.192

View
O=C(CCNS(=O)(=O)/C=C/c1ccccc1)N1CCN(C(=O)c2ccccc2)CC1

TAT-ENA-80bfd3e5-11
0.191

View
CC(NC(=O)c1cncnc1)c1cccc(NC(=O)c2ccccc2)c1

MAR-TRE-9d18ae8c-9
0.191

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

MAD-UNK-61a3d09b-1
0.191

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

MAD-UNK-b88a1e4d-1
0.191

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

MAD-UNK-45f6a6f4-1
0.191

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

DIS-UNK-55652835-1
0.191

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

AHN-SAT-de2502ba-3
0.190

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Cc1cccc(N2CCN(C(=O)CCl)CC2)c1

SAD-SAT-5b1897b2-4
0.189

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O=C(CCl)N1Cc2cc(O)ccc2C(c2ccccc2)C1

MIH-UNI-e573136b-10
0.188

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Discussion:

Contributor: David Mann, Imperial College London - Tue, 28 Apr 2020 20:39:58 +0000