Molecule Details

MAR-TRE-3724962b-24 View Submission
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1N(C)C
Molecular Properties
SMILES:
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1N(C)C
MW: 303.17
Fraction sp3: 0.33
HBA: 7
HBD: 2
Rotatable Bonds: 5
TPSA: 99.52
cLogP: 1.31
Covalent Warhead: ✗
Covalent Fragment: ✗

aniline

Nc1cncnc1

AAR-POS-d2a4d1df-18

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COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Br

MAR-TRE-3724962b-13
0.679

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COc1ccc(Cc2cnc(N)nc2N)cc1OC

MAR-TRE-3724962b-28
0.576

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COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1

MAR-TRE-3724962b-4
0.479

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COc1cc(Cc2cnc(N)nc2N)c2c(c1OC)OC(C1CC1)C=C2

MAR-TRE-3724962b-12
0.361

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COc1cc(Cc2cnc(N3C(=O)c4ccccc4C3=O)nc2N)cc(OC)c1OC

MAR-TRE-3724962b-16
0.354

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COc1cc(Cc2cnc(N)nc2N)c2cc(Cc3c(C(=O)N(C)C)[nH]c4ccc(Cl)cc34)oc2c1OC

MAR-TRE-3724962b-1
0.299

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COc1cc(C[C@@H](N)C(=O)O)ccc1O

MAR-TRE-e86a56b5-52
0.225

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COc1cccc2cncc(N(C)C(=O)Cc3cccc(Cl)c3)c12

MIC-UNK-67d4a29a-4
0.209

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COc1ccc(Cc2cnnn2-c2cc(OC)c(OC)c(OC)c2)cc1

TAN-UNK-0373ceaf-1
0.207

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COc1cc(CCC(=O)Nc2ccc(N)nc2)cc(OC)c1OC

MAR-TRE-3e4e6814-39
0.205

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COc1cc(CO)cc(OC)c1O

MAR-TRE-ebcc4ad6-26
0.203

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Nc1nc(CN2CCN(C(=O)CCl)CC2)ncc1Cc1ccccc1

MED-COV-4280ac29-19
0.200

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COc1ccc(CCC(=O)Nc2ccc(N)nc2)cc1OC

MAR-TRE-74c6519b-46
0.200

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COc1cc(CCNc2cnc(CCl)[nH]2)ccc1O

MAR-TRE-87acfbcc-81
0.200

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COc1ccccc1CN(Cc1cccnc1)Cc1ccc(C(F)(F)F)nc1

JAR-KUA-8c13982c-9
0.198

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COc1cc(CC(=O)Oc2csc(CCl)n2)ccc1O

MAR-TRE-36bf7dba-52
0.195

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Nc1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(N)n1

AAR-POS-dddeddbf-3
0.194

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Nc1nc(CN2CCN(C(=O)CCl)CC2)ncc1Cc1ccsc1

MAK-UNK-e4a48a85-22
0.194

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COc1cc(O)cc(OC)c1C[C@H](N)C(=O)O

MAR-TRE-e86a56b5-85
0.191

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Nc1nc(CN2CC3CC2CN3C(=O)CCl)ncc1Cc1ccccc1

MAK-UNK-ec98eaf6-7
0.188

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COc1ccc(CC(=O)Oc2csc(CCl)n2)cc1OC

MAR-TRE-36bf7dba-44
0.186

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COc1ncc(NC(=O)[C@]2(C)CCCCN2)cc1C(N)=O

MAR-TRE-4b834d9a-62
0.184

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COc1ccc(CNc2cnc(CCl)[nH]2)c(OC)c1

MAR-TRE-87acfbcc-94
0.183

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COc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cn1

PET-UNK-f4e47ebd-2
0.181

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COc1cc(CO)ccc1OCc1ccccc1C#N

MAR-TRE-1c920f6f-93
0.181

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Cc1cnc(N)c(CNS(C)(=O)=O)c1

MAR-UNI-9d4da90d-1
0.181

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CCN(Cc1cc(Cl)c(Cl)cc1OC)C(=O)C1CCN(C(C)=O)C1

JUL-TUD-06b2044f-114
0.180

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COc1cc(CC(NC(=O)c2cncnc2)C(=O)O)ccc1O

MAR-TRE-66ac689e-87
0.180

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COc1ccncc1NC(=O)c1csc(CCN)n1

MAR-TRE-67513f76-49
0.180

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COc1cc(N)cnc1NC(=O)COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

CHO-MSK-6e55470f-10
0.179

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COc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cc1F

MAT-POS-29385cc1-2
0.179

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Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1

MAR-UCB-195bc32d-24
0.179

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CCc1nc(C)c(C#N)c2cc(OC)c(OC)cc12

MAR-TRE-a3327163-39
0.178

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CC/C=C(\N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-9
0.178

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COc1cc2cncc(C(=O)NCc3cc(Cl)cc(Cl)c3)c2cc1OC

JUL-TUD-06b2044f-80
0.178

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COc1ccccc1C[C@@H](C)CC(=O)Nc1ccc(N)nc1

MAR-TRE-f6f5f473-73
0.178

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COc1ccc(CC(=S)NC(=O)c2cncnc2)cc1OC

MAR-TRE-8190bb11-49
0.176

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COc1ccc(NC(=O)CCc2cc(OC)c(OC)c(OC)c2)cn1

MAR-TRE-4b834d9a-78
0.176

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COc1cccc(Cc2c[nH]c3ncccc23)c1

MAR-UCB-195bc32d-10
0.176

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COc1cccc(CC2CN(C(=O)Cc3c(C)nc(N)nc3C)CCO2)c1

MAR-TRE-dab8f6ea-9
0.176

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COc1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

MIC-UNK-50cce87d-4
0.176

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COc1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

RUB-POS-1325a9ea-9
0.176

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COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1

MAR-TRE-3724962b-21
0.176

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COc1cc(Cl)c(Cl)cc1CN1CCC(Cc2cccnc2)C1=O

JUL-TUD-06b2044f-78
0.175

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COc1cc(C(=O)c2nc(O)sc2CCl)cc(OC)c1OC

MAR-TRE-aca67d11-39
0.175

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COc1ccc(CCN2C[C@H](C(=O)Nc3ccc(N)nc3)CC2=O)cc1OC

MAR-TRE-4b834d9a-58
0.175

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COc1ccncc1NC(=O)Cc1cccc(Cl)c1

JIN-POS-6dc588a4-3
0.174

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COc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cc1OC

MAT-POS-c20a539d-2
0.174

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CC[C@H](N)C(=O)Nc1cnc(OC)c(C(N)=O)c1

MAR-TRE-67513f76-98
0.173

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COc1cc(OC)c(OC)cc1CN1CCN(Cc2cc(OC)c3c(c2)OCO3)CC1

JAR-KUA-8c13982c-18
0.172

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C/C(=C1\CCOC(=O)S1)N(C=O)Cc1cnc(C)nc1N

MAR-TRE-3724962b-23
0.172

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COCCOc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

DAR-DIA-0587064e-4
0.172

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COc1cncnc1N1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1

MAR-TRE-3724962b-29
0.171

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CS(=O)(=O)NCc1cc(C#N)cnc1N

MAR-UNI-9d4da90d-2
0.171

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CCc1cc(OC2CCCCC2)c2cncc(CN(C)C)c2c1

DAR-DIA-eace69ff-19
0.170

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COc1ccc(CNCCc2cn3ccsc3n2)cc1OC(F)F

WIL-UNI-d4749f31-44
0.170

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CNS(=O)(=O)Cc1ccc2[nH]cc(CCCN3CCN(c4ncncc4OC)CC3)c2c1

MAR-TRE-3724962b-25
0.170

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C/C=C(\N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-17
0.169

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COc1ccc(C[C@@](C)(NC(N)=O)C(=O)O)cc1OC

MAR-TRE-e86a56b5-91
0.169

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CCOC(=O)C(Sc1cc(C)nc(N)n1)C(C)=O

MAR-TRE-f5c2d31c-77
0.169

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COc1cc(N)c(C(=O)c2nc(O)sc2CCl)cc1OC

MAR-TRE-aca67d11-3
0.169

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CN(C)c1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cn1

PET-UNK-d899bab6-3
0.168

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COc1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cn1

PET-UNK-f4e47ebd-1
0.168

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COc1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cc1Cl

PET-UNK-b38839dc-2
0.168

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COc1ccc(C(C)=O)cc1Cc1c(O)nc(SCc2ccccc2)nc1O

MAR-TRE-f5c2d31c-55
0.168

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

RED-RED-10c9212c-30
0.168

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COc1nc(C#N)c(N(C)C)o1

MAR-TRE-6c5ef77a-98
0.167

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COc1ccncc1NC(=O)Cc1csc2ccc(Cl)cc12

BAR-COM-0f94fc3d-44
0.167

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COc1cc(Cn2ccn(Cc3ccc(O)c(OC)c3)c2=[Au+]Cl)ccc1O

MAR-TRE-d3c2bf0e-66
0.167

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CC(=O)N(C(=O)CCl)c1cncc(N)c1

DAN-PUR-19f24f0c-2
0.167

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COc1cc(CCC(=O)Nc2ccc(N)nc2)cc(OC)c1

MAR-TRE-3e4e6814-87
0.167

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CS(=O)(=O)NCc1ccc(Cl)cc1C1CCN(c2cncc3ccccc23)C1=O

ALP-POS-df536be7-4
0.165

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CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cc2cncc3ccccc23)cn1

PET-UNK-55f647aa-2
0.165

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COc1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cc1F

MAT-POS-29385cc1-1
0.165

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COc1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cc1F

PET-UNK-b38839dc-1
0.165

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CCOC(=O)C(NC(=O)c1cncnc1)c1ccc(OC)c(Br)c1

MAR-TRE-799db12b-78
0.165

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COc1cc(C(O)CN(C)c2c[nH]nc2CCl)ccc1O

MAR-TRE-423310b6-74
0.165

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COc1cc(Cl)c(Cl)cc1CC(=O)Nc1cnnn1C1CC1

JUL-TUD-06b2044f-59
0.165

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COc1ncc(NC(=O)Cc2cccc(Cl)c2)c2ccccc12

JIN-POS-6dc588a4-23
0.165

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COc1cc(CCC(=O)Nc2cccnc2)cc(OC)c1OC

MAR-TRE-3e4e6814-50
0.165

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Nc1nc(N)c(N=O)c(OCC2CCCCC2)n1

MAR-TRE-3724962b-9
0.165

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CNc1ncc(C)cc1CNS(C)(=O)=O

MAR-UNI-9d4da90d-3
0.164

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

KEI-TRE-d5e2018a-2
0.163

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COc1ccc(N(CCCC(=O)Nc2cccnc2)S(C)(=O)=O)cc1

KEI-TRE-d5e2018a-92
0.163

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N#Cc1cnc(N)c(Cc2ccc3c(c2)C(=O)NC3)c1

MAK-UNK-516d8086-2
0.163

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CNCC(Oc1csc(CCl)n1)c1ccc(O)c(OC)c1

MAR-TRE-36bf7dba-92
0.163

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COc1cccc2c(NC(=O)Cc3cccc(Cl)c3)cncc12

JIN-POS-6dc588a4-18
0.163

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COc1ccccc1OCCC(=O)Nc1cncc2ccccc12

MAR-UCB-f313ec4d-3
0.163

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COc1ccncc1NC(=O)Cc1cc(F)c(F)cc1F

BAR-COM-0f94fc3d-34
0.163

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CCc1cc(N2CCCCCC2)c2scc(CN(C)C)c2c1

DAR-DIA-eace69ff-28
0.163

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CCOC(=O)C(=O)Nc1cc(OC)c(OC)c(OC)c1

ANT-LOU-17aa1493-3
0.162

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CN(C)CCCOc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-33
0.162

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Cc1cccc2cncc(N(C)C(=O)Cc3cccc(Cl)c3)c12

MIC-UNK-67d4a29a-3
0.161

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COc1ccc2c(N)nn(C(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-53907a1c-1
0.161

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COc1ccc2c(c1)c(N)nn2C(=O)Cc1cccc(Cl)c1

MAT-POS-0c8fa4a7-2
0.161

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COc1cc(C2(C(=O)Nc3ccc(N)nc3)CCCC2)ccc1C

MAR-TRE-f6f5f473-69
0.161

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COc1cc(C(=O)Nc2cncc3ccccc23)cc(OC)c1C

UNK-UNK-2ede4078-34
0.161

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COc1cc(CCCCNC(=O)c2cncnc2)cc(OC)c1O

MAR-TRE-4f781e27-58
0.161

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Cc1nnc(Cc2nccc3ccc(S(N)(=O)=O)cc23)s1

NAU-LAT-42d4957e-6
0.161

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COc1cc(N2CCCCCC2)c2[nH]cc(CN(C)C)c2c1

DAR-DIA-eace69ff-21
0.161

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Fri, 29 May 2020 16:21:52 +0000