Molecule Details

DRV-DNY-ae159ed1-5 View Submission
O=C(/C=C/c1cnc2ccccc2n1)c1ccc(I)cc1
Molecular Properties
SMILES:
O=C(/C=C/c1cnc2ccccc2n1)c1ccc(I)cc1
MW: 386.192
Fraction sp3: 0.0
HBA: 3
HBD: 0
Rotatable Bonds: 3
TPSA: 42.85
cLogP: 4.1305
Covalent Warhead: ✗
Covalent Fragment: ✗

iodine

Filter9_metal

Filter44_michael_acceptor2

aryl iodide

unacceptable atoms

Ketone

Dye 9

vinyl michael acceptor1

N#Cc1ccc(CNC(=O)N2CCOCC2)cc1

AAR-POS-d2a4d1df-21

View

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

DRV-DNY-ae159ed1-2
0.763

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

DRV-DNY-ae159ed1-11
0.759

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

DRV-DNY-ae159ed1-3
0.733

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

DRV-DNY-ae159ed1-4
0.733

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

DRV-DNY-ae159ed1-6
0.733

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

DRV-DNY-ae159ed1-13
0.733

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

DRV-DNY-ae159ed1-1
0.724

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

DRV-DNY-ae159ed1-7
0.710

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

DRV-DNY-ae159ed1-15
0.689

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

DRV-DNY-ae159ed1-8
0.688

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

DRV-DNY-ae159ed1-16
0.625

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

DRV-DNY-ae159ed1-12
0.597

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

DRV-DNY-ae159ed1-10
0.597

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O=C(/C=C/c1cnc2ccccc2n1)c1ccc2ccccc2c1

DRV-DNY-ae159ed1-18
0.594

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

DRV-DNY-ae159ed1-14
0.588

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O=C(/C=C/c1cnc2ccccc2n1)c1ccccn1

DRV-DNY-ae159ed1-17
0.561

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

DRV-DNY-ae159ed1-9
0.548

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Nc1ccccc1C(=O)/C=C/c1cnc2ccccc2n1

DRV-DNY-ae159ed1-20
0.544

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O=C(/C=C/c1cnc2ccccc2n1)c1cccc2ccccc12

DRV-DNY-ae159ed1-19
0.500

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C1=CC2N=C(c3cnc4ccccc4n3)OC2C=C1

DRV-DNY-5c7d8ee8-1
0.266

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O=C(NS(=O)(=O)c1cnc2ccccc2n1)c1cncnc1

MAR-TRE-66ac689e-39
0.265

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

DAV-IMP-59dd6621-12
0.254

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O=C(c1cnc2ccccc2n1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-18
0.253

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O=C(c1cnc2ccccc2n1)c1nc(O)oc1CCl

MAR-TRE-8a25d817-13
0.253

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NC(=O)c1ccc(CC(O)c2ncc3ccccc3n2)cc1

LIL-FNM-97d58b1d-1
0.238

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

DAV-IMP-59dd6621-11
0.234

View
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)c(C)c1

MAR-LAB-ff9967db-7
0.228

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CN(Cc1nc2ccccc2n1C)C(=O)c1cnc(-c2cccnc2)nc1

MAT-POS-ea426761-100
0.224

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Brc1ccc2oc(-c3cnc4ccccc4n3)nc2c1

DRV-DNY-5c7d8ee8-2
0.221

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

RED-RED-10c9212c-30
0.219

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

DAV-IMP-59dd6621-10
0.212

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O=C(Nc1cnc2ccccc2c1)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1

MAR-TRE-f6f5f473-33
0.210

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

DRV-DNY-3e405af9-9
0.208

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CCNc1ncc(C#N)cc1CCc1cnc2ccccc2n1

GAB-REV-df64cf17-21
0.204

View
O=C(c1cnc2ccccc2c1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-28
0.200

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

AAR-POS-fca48359-2
0.200

View
O=C(NS(=O)(=O)c1cnc2ccccc2c1)c1cncnc1

MAR-TRE-92684b97-65
0.200

View
COc1ccc(C(=O)CSc2nc(O)c3ccccc3n2)cc1OC

MAR-TRE-f5c2d31c-91
0.196

View
O=C(Nc1ccccc1Sc1nc2ccccc2[nH]1)c1cncnc1

MAR-TRE-9d18ae8c-12
0.196

View
Cc1ccncc1NC(=O)Cc1nc2ccccc2[nH]1

GAB-REV-70cc3ca5-9
0.194

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CCOc1ccccc1/C=C/C(=O)c1cc(I)cc(I)c1O

DRR-SHR-2ae5ab8c-10
0.194

View
CS(=O)(=O)NCc1ccccc1NC(=O)c1cncnc1

MAR-TRE-66ac689e-30
0.193

View
O=C(NC(Cc1cnc2ccccc2c1)C(=O)O)c1cncnc1

MAR-TRE-92684b97-98
0.189

View
CCOc1ccccc1/C=C/C(=O)c1cc(Cl)cc(I)c1O

DRR-SHR-2ae5ab8c-8
0.189

View
O=C(Cc1cccc(Cl)c1)Nc1cnc2ccccc2c1

ALP-POS-3b848b35-3
0.187

View
O=P(O)(O)Oc1ccc(CC(O)c2ncc3ccccc3n2)cc1

LIL-FNM-c6f69784-1
0.187

View
O=C1CC(C(=O)Nn2cnc3ccccc32)c2cc(Br)ccc2N1

BAR-COM-0f94fc3d-37
0.184

View
O=C(Nc1ccc(NC(=O)[C@H]2CCCNC2)cn1)C1CC1

MAR-TRE-04c86cea-48
0.184

View
O=C(O)CCc1nc2ccccc2[nH]1

MAR-TRE-ebcc4ad6-45
0.182

View
O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1cnc2ccccc2c1

MAR-TRE-f6f5f473-67
0.182

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O=C(NS(=O)(=O)c1ccc2ccccc2n1)c1cncnc1

MAR-TRE-92684b97-24
0.180

View
O=C(On1nnc2ccccc21)c1ccc2[nH]ccc2c1

MAD-UNK-2d4faae7-1
0.179

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CC(=O)Nc1ccc(C(=O)CSc2nc(O)c3ccccc3n2)cc1

MAR-TRE-f5c2d31c-3
0.179

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CC(=O)NCCOc1ccccc1NC(=O)Nc1cccnc1

BAR-COM-5694a99d-2
0.179

View
O=C(Nn1cnc2ccccc21)C(F)(F)c1cccc(Cl)c1

BAR-COM-0f94fc3d-24
0.179

View
CCOc1ccccc1/C=C/C(=O)c1cc(C)cc(I)c1O

DRR-SHR-2ae5ab8c-9
0.179

View
Cc1ccc(Cl)c(OC(C)C(=O)Nc2cnc3ccccc3c2)c1

UNK-UNK-2ede4078-37
0.178

View
Nc1ccccc1Cc1ccccc1NC(=O)c1cncnc1

MAR-TRE-9d18ae8c-69
0.178

View
O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-41
0.177

View
COc1ccc(NC(=O)c2c(C)nc3ccccc3c2-c2ccccc2)cc1

CLI-TLC-2cc8a57a-1
0.177

View
Cc1nc2ccccc2n(CC(=O)Nc2cccnc2)c1=O

MAR-TRE-4b834d9a-96
0.177

View
O=C(Cc1cccc(Cl)c1)Nn1cnc2ccccc21

JAN-GHE-5a013bed-2
0.176

View
Cc1cccc(CN2CCN(c3nc4ccccc4nc3C)CC2)c1

RED-RED-10c9212c-24
0.176

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O=C(Nc1ccccc1Cc1ccc(O)cc1)c1cncnc1

MAR-TRE-9d18ae8c-14
0.176

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O=C(CCl)N1CCC(c2nc(-c3cccnc3)nc3ccccc23)CC1

WAR-XCH-b0339bbe-19
0.175

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CCNC(=O)c1ccc(NCCc2nc3ccccc3c(=O)[nH]2)nc1

MAR-TRE-c8530538-16
0.175

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O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1cnc2ccccc2c1

MAR-TRE-f6f5f473-83
0.175

View
O=C(Nc1ccccc1Cc1cccnc1)c1cncnc1

MAR-TRE-9d18ae8c-35
0.174

View
O=C(CSCc1nc(O)c2ccccc2n1)Nc1cccnc1

MAR-TRE-04c86cea-71
0.173

View
C=CC(=O)N(c1ccc(I)cc1)C(C(=O)Nc1ccc(Cl)cc1)c1cncnc1

ALP-POS-568d9d36-1
0.173

View
O=C(Nn1cnc2ccccc21)C1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-1
0.173

View
O=C(O)c1ccc2c(c1)CC(NC(=O)c1cncnc1)C2

MAR-TRE-9d18ae8c-78
0.172

View
O=C(NNc1nc2cccnc2s1)c1ccc2ccncc2c1

WIL-UNI-2a57d06c-18
0.172

View
O=C(Nc1cccc2cnccc12)C1COc2ccccc21

UNK-UNK-2ede4078-50
0.172

View
CS(=O)(=O)Cc1nc2ccccc2[nH]1

AAR-POS-0daf6b7e-39
0.171

View
O=C(CC(c1ccccc1)c1ccccc1)Nc1cccnc1

AUS-ARG-7cfdce8f-11
0.171

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C=CC(=O)NCc1ccc(-c2nc3ccccc3s2)o1

AHN-SAT-324b361c-1
0.170

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COc1ccccc1OCCNC(=O)c1cc(N)nc2ccccc12

DAR-DIA-8e329c92-1
0.170

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COc1ccc2c(c1)CC(C(=O)Nc1cnc3ccccc3c1)CO2

UNK-UNK-2ede4078-100
0.170

View
Cc1cc(O)nc(SCC(=O)Nc2ccc(I)cc2)n1

MAR-TRE-f5c2d31c-44
0.169

View
CC(=O)N1CCN(C/C=C/C(=O)c2ccc(S(N)(=O)=O)cc2)CC1

JAN-GHE-1d98ec1c-10
0.169

View
CC(C)NCc1ccccc1NC(=O)c1cncnc1

MAR-TRE-799db12b-74
0.169

View
Cc1cc(F)cc(-c2nc(-c3cccnc3)nc3ccccc23)c1

WAR-XCH-bdd24732-17
0.168

View
Nc1ccccc1CCC(=O)Nc1ccc(NC(=O)C2CC2)nc1

MAR-TRE-f6f5f473-39
0.168

View
O=C(Nc1ccccc1CN1C(=O)CNC1=O)c1cncnc1

MAR-TRE-66ac689e-24
0.168

View
CCNC(=O)c1ccc(NCc2nc3ccccc3c(=O)[nH]2)nc1

MAR-TRE-c8530538-26
0.168

View
O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1cnc2ccccc2c1

UNK-UNK-2ede4078-83
0.168

View
O=C(NC(Cc1ccc(O)cc1)c1nc2ccccc2[nH]1)c1cncnc1

MAR-TRE-9d18ae8c-20
0.168

View
Cc1c(C(=O)NC(CC(=O)O)c2cccc(Cl)c2)cnc2ccccc12

BAR-COM-0f94fc3d-55
0.168

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

SAL-UNI-60119594-10
0.167

View
CCCCN(C(=O)Nn1cnc2ccccc21)c1cccc(Cl)c1

JAN-GHE-f4ca5a00-9
0.167

View
N#CCOc1cccc(CC(=O)Nn2cnc3ccccc32)c1

BAR-COM-0f94fc3d-32
0.167

View
C=CC(=O)c1ccc(N(C(=O)C2CCOc3ccccc32)c2cncc3ccccc23)cc1

CHE-UNK-1fcbaeee-3
0.165

View
CC(Sc1ccccn1)C(=O)NCCc1nc2ccccc2c(=O)[nH]1

MAR-TRE-c8530538-50
0.165

View
Cc1ccncc1NC(=O)CNc1ccnc2ccccc12

GAB-REV-70cc3ca5-4
0.165

View
CCOc1ccccc1/C=C/C(=O)c1cc(Cl)cc(Br)c1O

DRR-SHR-2ae5ab8c-6
0.165

View
Cc1ccncc1NC(=O)CC(CNS(C)(=O)=O)c1ccccc1

PET-SGC-d5b502b1-1
0.165

View
Cc1ccncc1NC(=O)CC(CNS(C)(=O)=O)c1ccccc1

WIL-WAB-6ef46ddb-1
0.165

View
COC(=O)CC(NC(=O)c1cncnc1)c1ccc2ccccc2c1

MAR-TRE-92684b97-2
0.165

View
CCN(CC)c1ccc(CNC(=O)Nn2cnc3ccccc32)cc1

BAR-COM-0f94fc3d-10
0.165

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Discussion:

Contributor: Dr. Vidya Desai, Dnyanprassarak Mandals College and Research Centre - Fri, 03 Apr 2020 05:30:41 +0000