Molecule Details

MAK-UNK-7732b35b-9 View Submission
CNc1c[nH]c(C#N)n1
Molecular Properties
SMILES:
CNc1c[nH]c(C#N)n1
MW: 122.06
Fraction sp3: 0.2
HBA: 3
HBD: 2
Rotatable Bonds: 1
TPSA: 64.5
cLogP: 0.32
Covalent Warhead: ✗
Covalent Fragment: ✔️

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

AAR-POS-0daf6b7e-21

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N#Cc1nc(O)c[nH]1

MAK-UNK-7732b35b-3
0.429

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CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.421

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COc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-5
0.421

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.326

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.300

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.297

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.282

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

MAK-UNK-7732b35b-11
0.240

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

MAK-UNK-7732b35b-12
0.231

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.225

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.225

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.225

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

MAK-UNK-7732b35b-13
0.224

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N#Cc1ncc(Nc2ccsc2)[nH]1

MAK-UNK-7732b35b-25
0.218

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N#Cc1ncc(-c2cccs2)[nH]1

MAK-UNK-7732b35b-14
0.212

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N#CC1=NNC1O

ABI-SAT-95eab675-2
0.211

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.209

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.209

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.209

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.209

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N#Cc1cc(O)nc2[nH]ccc12

MAR-TRE-3159af1a-83
0.208

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N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.206

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.205

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.205

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N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.204

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.204

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N#Cc1ncc(Nc2cccs2)[nH]1

MAK-UNK-7732b35b-24
0.200

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.200

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Cc1nnc(C#N)s1

ABI-SAT-aa268ad7-11
0.200

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N#Cc1nncs1

MAK-UNK-987948f6-14
0.200

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.200

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

AAR-RCN-390aeb1f-1
0.196

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.196

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N#Cc1nc(NC(=O)CCl)cc(NC(=O)CCl)n1

MAK-UNK-72659d64-10
0.196

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.195

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.195

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.195

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.195

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N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.194

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.191

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CNc1oc(COc2ccc(C)cc2)nc1C#N

MAR-TRE-1c920f6f-78
0.190

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

MAK-UNK-7732b35b-32
0.190

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CN(C(=O)CCl)c1cnc(C#N)nc1

MAK-UNK-72659d64-7
0.189

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Cc1cc(C)[n+](C)c(C#N)n1

AAR-RCN-9f0de475-1
0.188

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CNc1oc(COc2ccc(Cl)cc2)nc1C#N

MAR-TRE-6c5ef77a-70
0.188

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

MAK-UNK-7732b35b-33
0.186

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N#Cc1ncc(-c2ccsc2)[nH]1

MAK-UNK-7732b35b-18
0.185

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

MAK-UNK-9955b1f3-17
0.185

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Cc1[nH]sc1C#N

ABI-SAT-27442b71-1
0.184

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.184

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

MAR-TRE-6c5ef77a-98
0.184

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CC(C)c1nc(CC#N)n[nH]1

MAR-TRE-6c5ef77a-52
0.184

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.184

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.184

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.182

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CC(=O)NCCc1c[nH]c2c(C(C)NC(C)=O)cc(C#N)cc12

ROB-UNI-b2e39629-7
0.181

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.180

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N#CC1=NCC1F

ABI-SAT-95eab675-3
0.179

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Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.179

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

MAK-UNK-72659d64-1
0.179

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Cn1ccn(-c2nc(C#N)c(C#N)[nH]2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-36
0.177

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CNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-1
0.177

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Cc1nc(C#N)n(C)c1NC(=O)c1ccc(=O)[nH]n1

DAR-DIA-bd041b9b-25
0.176

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N#Cc1ncc(Oc2ccsc2)[nH]1

MAK-UNK-7732b35b-21
0.175

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.175

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N#Cc1ncc(Sc2ccsc2)[nH]1

MAK-UNK-7732b35b-29
0.175

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N#Cc1nccc(Nc2ccncn2)n1

MAK-UNK-ed378e62-14
0.175

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

MAR-TRE-a3327163-39
0.175

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

MAK-UNK-9955b1f3-9
0.175

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Cc1nc(C#N)c(NCc2ccco2)o1

MAR-TRE-6c5ef77a-53
0.175

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

AAR-RCN-67438d21-1
0.173

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N#Cc1ccc2c(n1)S(=O)(=O)N2

ABI-SAT-aa268ad7-5
0.173

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N#Cc1ncc(Sc2cccs2)[nH]1

MAK-UNK-7732b35b-28
0.172

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N#Cc1ncc(Oc2cccs2)[nH]1

MAK-UNK-7732b35b-20
0.172

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COc1ccc(CNc2oc(C)nc2C#N)cc1

MAR-TRE-a3327163-70
0.172

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COCCCNc1oc(-c2ccc(F)cc2)nc1C#N

MAR-TRE-a3327163-93
0.171

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CS(=O)(=O)C1=C(C#N)C1

MAK-UNK-95198336-17
0.171

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COc1ccc(S(=O)(=O)NCC#N)cc1

MAR-TRE-0fda4e82-41
0.170

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Cc1ccc(C#N)cc1NS(C)(=O)=O

IND-SYN-aa221fbf-1
0.170

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COc1ccc(C(=O)NCC#N)cc1

MAR-TRE-0fda4e82-74
0.170

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

MAK-UNK-72659d64-3
0.170

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N#Cc1c[nH]c2ccc(F)cc12

ABI-SAT-30e287c1-1
0.170

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Cc1ccc(C#N)cc1NS(C)(=O)=O

IND-SYN-2c708b29-5
0.170

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CC(=O)NCc1c[nH]c2ccc(C#N)cc12

SCO-VAN-260d9628-5
0.169

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Cc1ccc(OCC(=O)Nc2ccc(C#N)cn2)cc1

PET-SGC-cb62ec31-1
0.169

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COC(=O)COc1nc(C)cc(C)c1C#N

MAR-TRE-a3327163-60
0.167

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

MAK-UNK-72659d64-9
0.167

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N#Cc1coc(NC(=O)Nc2cccnc2)n1

DAR-DIA-842b4336-6
0.167

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COC(=O)c1c(N)c(C#N)cn1C

MAR-TRE-6c5ef77a-73
0.167

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N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.167

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N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.167

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CN(C(=O)CCl)c1cc(N(C)C(=O)CCl)nc(C#N)n1

MAK-UNK-72659d64-14
0.167

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N#CC1=NCC1

ABI-SAT-95eab675-4
0.167

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N#Cc1c[nH]nc1Cc1cccnc1

STE-UNK-dfade101-1
0.167

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CCN(C)CNc1nc2ccccc2[nH]1

MAK-UNK-3ae66343-2
0.164

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CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.164

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Cc1ccc2[nH]c(SCC#N)nc2c1

MAR-TRE-1c920f6f-52
0.164

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.164

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CS(=O)(=O)c1ccc(C(F)(F)F)c(C#N)n1

ABI-SAT-ddc50085-4
0.164

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N#Cc1c[nH]c2c(O)cc(F)cc12

ABI-SAT-30e287c1-3
0.164

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Discussion:

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