Molecule Details

MAK-UNK-ed378e62-13 View Submission
N#Cc1nccc(Oc2ccncn2)n1
Molecular Properties
SMILES:
N#Cc1nccc(Oc2ccncn2)n1
MW: 199.05
Fraction sp3: 0.0
HBA: 6
HBD: 0
Rotatable Bonds: 2
TPSA: 84.58
cLogP: 0.93
Covalent Warhead: ✗
Covalent Fragment: ✔️

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

AAR-POS-0daf6b7e-21

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N#Cc1nccc(Oc2cccs2)n1

MAK-UNK-ed378e62-20
0.474

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N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.474

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.469

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N#Cc1nccc(-c2ccncn2)n1

MAK-UNK-ed378e62-11
0.418

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CN(c1ccncn1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-15
0.407

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N#Cc1nccc(Nc2ccncn2)n1

MAK-UNK-ed378e62-14
0.397

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N#Cc1nccc(Sc2ccncn2)n1

MAK-UNK-ed378e62-16
0.390

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N#Cc1nccc(Cc2ccncn2)n1

MAK-UNK-ed378e62-12
0.390

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.347

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.340

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.340

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N#Cc1nccc(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-13
0.333

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.315

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.309

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.283

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CN(C(=O)CCl)c1ccnc(C#N)n1

MAK-UNK-72659d64-5
0.277

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N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.274

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N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.274

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N#Cc1nccc(NC(=O)CCl)n1

MAK-UNK-72659d64-1
0.270

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CN(c1ccnc(C#N)n1)c1cccs1

MAK-UNK-ed378e62-22
0.269

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CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.269

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N#Cc1nccc(CNC(=O)CCl)n1

MAK-UNK-72659d64-4
0.254

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N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.254

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N#Cc1nccc(Cc2cccs2)n1

MAK-UNK-ed378e62-19
0.254

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N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.254

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CN(Cc1ccnc(C#N)n1)C(=O)CCl

MAK-UNK-72659d64-8
0.246

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.245

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N#Cc1nccc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-1
0.239

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N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.237

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.212

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.212

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.210

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COCCNc1oc(COc2cccc(C)c2)nc1C#N

MAR-TRE-0fda4e82-44
0.209

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.207

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COCCNc1oc(COc2ccc(Br)cc2)nc1C#N

MAR-TRE-a3327163-26
0.205

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COCCNc1oc(COc2ccc(F)cc2)nc1C#N

MAR-TRE-6c5ef77a-36
0.205

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CN(c1cccc(CN2CCN(C(=O)CCl)CC2)c1)c1ccnc(C#N)n1

MAK-UNK-849bee6c-15
0.202

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.200

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.200

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.200

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.200

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N#Cc1nccc(-c2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-6
0.200

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N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.197

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.197

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N#Cc1cc(C2CCCCC2)ccn1

ABI-SAT-aa268ad7-7
0.194

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.194

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.194

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.194

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N#Cc1nccc(CCc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-8
0.194

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.194

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COc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-5
0.193

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2ccnc(C#N)n2)c1

MAK-UNK-849bee6c-2
0.191

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N#Cc1nccc(Nc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-3
0.191

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N#Cc1nccc(Sc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-17
0.191

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N#Cc1ncnc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-2
0.189

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.189

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.189

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.189

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.189

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CNc1oc(COc2ccc(C)cc2)nc1C#N

MAR-TRE-1c920f6f-78
0.187

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N#Cc1ccc(OCCSc2ncccn2)cc1

MAR-TRE-0fda4e82-62
0.186

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.185

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CNc1oc(COc2ccc(Cl)cc2)nc1C#N

MAR-TRE-6c5ef77a-70
0.184

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N#Cc1ncc(NC(=O)CCl)c(NC(=O)CCl)n1

MAK-UNK-72659d64-9
0.183

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COCCNc1oc(-c2cccc(C)c2)nc1C#N

MAR-TRE-1c920f6f-87
0.181

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CCOc1ccc(-c2nc(C#N)c(NCCOC)o2)cc1

MAR-TRE-a3327163-97
0.181

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.179

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.179

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N#Cc1ncc(CNC(=O)CCl)cn1

MAK-UNK-72659d64-2
0.179

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.179

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N#Cc1cc([C@@H]2CCNC2=O)cc(Oc2ccccc2)n1

RAJ-NOV-842d5654-3
0.179

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COCCNc1oc(-c2ccc(OC)cc2)nc1C#N

MAR-TRE-a3327163-100
0.177

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N#Cc1cnc(CC(=O)Nc2cccnc2)o1

DAR-DIA-842b4336-15
0.177

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CN(C(=O)CCl)c1cnc(C#N)nc1N(C)C(=O)CCl

MAK-UNK-72659d64-13
0.176

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N#Cc1ncc(-c2cnc[nH]2)[nH]1

MAK-UNK-7732b35b-13
0.175

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N#Cc1ncc(Oc2ccsc2)[nH]1

MAK-UNK-7732b35b-21
0.174

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.174

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C=CC(=O)Nc1cnccc1C#N

MAK-UNK-6ca90168-28
0.174

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N#Cc1ccccc1OCCCn1ccnc1

MAR-TRE-0fda4e82-99
0.173

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CCNc1ncc(C#N)cc1CC(=O)Nc1cnccc1C

PET-SGC-175e168c-1
0.172

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CCNc1ncc(C#N)cc1CC(=O)Nc1cnccc1C

TRY-UNI-1fd04853-1
0.172

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COc1cc(OC)[n+](C)c(C#N)n1

AAR-RCN-390aeb1f-1
0.172

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CC1(C)OB(c2cnc(C#N)nc2)OC1(C)C

AAR-RCN-67438d21-1
0.172

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N#Cc1ncc(Oc2cccs2)[nH]1

MAK-UNK-7732b35b-20
0.171

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N#Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-29
0.171

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COCCNc1oc(-c2ccccc2Cl)nc1C#N

MAR-TRE-a3327163-87
0.171

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Cc1cccc(CC(=O)Nc2cnccc2C#N)c1

ALP-POS-95b75b4d-9
0.171

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.170

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Cc1ncc(Cc2cnc(C#N)[nH]2)[nH]1

MAK-UNK-7732b35b-11
0.169

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CN(c1cnc(C#N)[nH]1)c1cccs1

MAK-UNK-7732b35b-32
0.169

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N#Cc1cccnc1NCc1ccncc1

MAR-TRE-a3327163-73
0.167

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N#Cc1ccccc1OCCCCSc1ncccn1

MAR-TRE-14ce9fd6-3
0.167

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CN(c1ccsc1)c1cnc(C#N)[nH]1

MAK-UNK-7732b35b-33
0.167

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N#Cc1ncc(-c2cccs2)[nH]1

MAK-UNK-7732b35b-14
0.167

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N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.167

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N#Cc1c[nH]nc1Cc1cccnc1

STE-UNK-dfade101-1
0.167

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N#Cc1ccccc1OCCCn1cncn1

MAR-TRE-0fda4e82-71
0.167

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CCOCCCNc1oc(COc2ccc(F)cc2)nc1C#N

MAR-TRE-6c5ef77a-75
0.165

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CS(=O)(=O)Nc1ccc(Oc2ncccc2C#N)cc1

IND-SYN-6c8299e8-11
0.165

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CS(=O)(=O)Nc1ccc(Oc2ncccc2C#N)cc1

IND-SYN-64980207-1
0.165

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Discussion:

Contributor: Maksym Voznyy - Tue, 12 May 2020 02:44:11 +0000