Molecule Details

MAK-UNK-ed378e62-43 View Submission
CN(c1cncnc1)c1cnc(C#N)nc1
Molecular Properties
SMILES:
CN(c1cncnc1)c1cnc(C#N)nc1
MW: 212.08
Fraction sp3: 0.1
HBA: 6
HBD: 0
Rotatable Bonds: 2
TPSA: 78.59
cLogP: 0.91
Covalent Warhead: ✗
Covalent Fragment: ✔️

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

AAR-POS-0daf6b7e-21

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.532

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.451

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N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.435

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.432

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.404

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

MAK-UNK-72659d64-7
0.400

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.396

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.396

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.372

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.372

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.372

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.372

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.366

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.366

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.366

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.366

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CN(c1cnc(C#N)nc1)c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-849bee6c-14
0.342

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.333

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

AAR-RCN-67438d21-1
0.308

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CN(Cc1cnc(C#N)nc1)C(=O)CCl

MAK-UNK-72659d64-6
0.298

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CCOC(=O)C(C#N)N(O)c1cncnc1

MAR-TRE-85681e92-35
0.293

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.291

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N#CC(c1ccccc1)N(O)c1cncnc1

MAR-TRE-85681e92-75
0.281

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.268

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CN(c1ccncn1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-15
0.267

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.264

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.264

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.263

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N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.263

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N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.263

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

MAK-UNK-7732b35b-33
0.262

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CN(Cc1cnc(C#N)nc1CN(C)C(=O)CCl)C(=O)CCl

MAK-UNK-72659d64-15
0.258

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

MAK-UNK-72659d64-3
0.255

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N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.250

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CN(c1cncnc1)C(CC(=O)O)C(=O)O

MAR-TRE-85681e92-65
0.250

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

MAK-UNK-72659d64-13
0.250

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

MAK-UNK-7732b35b-32
0.246

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.246

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.246

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N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.246

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CC(=O)N(CC(=O)O)c1cncnc1

MAR-TRE-85681e92-77
0.245

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O=C(O)CN(CC(=O)O)c1cncnc1

MAR-TRE-85681e92-81
0.245

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

MAK-UNK-72659d64-2
0.241

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CC[C@H](c1cncnc1)[C@H](O)N(C)C

JOH-IMS-4b4cc7e6-4
0.241

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.239

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CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.238

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CCOC(=O)CN(C(C)=O)c1cncnc1

MAR-TRE-85681e92-55
0.237

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ON(Cc1ccncc1)c1cncnc1

MAR-TRE-85681e92-79
0.232

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.231

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.229

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.226

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

MAK-UNK-72659d64-5
0.226

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Nc1cncnc1

AAR-POS-d2a4d1df-18
0.225

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.224

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.224

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N#Cc1nccc(-c2ccncn2)n1

MAK-UNK-ed378e62-11
0.224

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C=CC(=O)N(C(=O)Cc1cc(C#N)cc(OC2CC(=O)N2)c1)c1cncnc1

TRY-UNI-69298daf-4
0.224

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N#Cc1ncc(-c2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-7
0.221

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ON(Cc1cccnc1)c1cncnc1

MAR-TRE-85681e92-95
0.220

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N#Cc1ncc(Nc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-4
0.220

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N#Cc1ncc(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-12
0.220

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CN(c1ccnc(C#N)n1)c1cccs1

MAK-UNK-ed378e62-22
0.219

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CN1CC(=O)N(c2cncnc2)C1=O

MAR-TRE-85681e92-72
0.218

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CC(O)C(Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-92
0.218

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N#Cc1ncc(CCc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-9
0.218

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.217

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.217

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CC(NC(=O)c1cncnc1)c1ccc(S(=O)(=O)N(C)C)cc1

MAR-TRE-66ac689e-3
0.214

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CCOC(=O)C(c1csc(N)n1)N(O)c1cncnc1

MAR-TRE-85681e92-84
0.214

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CN(CC(=N)N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-5
0.213

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N#Cc1nccc(Nc2ccncn2)n1

MAK-UNK-ed378e62-14
0.213

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N#Cc1ccnc(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-c317dd82-28
0.211

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

MAK-UNK-7732b35b-11
0.211

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CC1(C)OC(=O)N(c2cncnc2)C1=O

MAR-TRE-85681e92-43
0.211

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N#Cc1nccc(Oc2ccncn2)n1

MAK-UNK-ed378e62-13
0.210

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CC(O)C(NC(=O)Cc1cncnc1)N(C)C

MAK-UNK-748f8b7a-12
0.210

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CCOC(=O)CC(Nc1cncnc1)C(C#N)C#N

MAR-TRE-85681e92-37
0.209

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N#Cc1c(F)cccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-8190bb11-15
0.208

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

MAK-UNK-72659d64-14
0.207

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CSCCC(C(=O)O)N(C(C)=O)c1cncnc1

MAR-TRE-85681e92-41
0.206

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N#Cc1ncc(Sc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-16
0.205

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OCc1cncnc1

JOH-IMS-4b4cc7e6-2
0.205

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NCc1cncnc1

JOH-IMS-4b4cc7e6-1
0.205

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.204

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.204

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

MAR-TRE-6c5ef77a-98
0.204

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

MAK-UNK-7732b35b-12
0.203

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OC1COC(N(c2cncnc2)C2OCC(O)C(O)C2O)C(O)C1O

MAR-TRE-85681e92-89
0.203

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Cn1ncc(C#N)c1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-31
0.203

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CC(NC(=O)c1cncnc1)c1cccc(S(=O)(=O)N(C)C)c1

MAR-TRE-66ac689e-22
0.203

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N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.200

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CN(C(=O)C1CN(C2CCCC2)c2cc(Cl)c(Cl)cc21)c1cncnc1

JUL-TUD-06b2044f-64
0.200

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Cc1cc(S(=O)(=O)NC(=O)c2cncnc2)ccc1C#N

MAR-TRE-92684b97-59
0.200

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N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.200

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.200

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CCNc1ncc(C#N)cc1N(C)c1ccc(S(N)(=O)=O)cc1

GAB-REV-df64cf17-17
0.197

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CN(C)C(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-27
0.197

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N#Cc1cccnc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-a9136c7b-43
0.197

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COc1cc(C(C#N)NC(=O)c2cncnc2)cc(OC)c1OC

MAR-TRE-be9ff7d2-3
0.197

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N#Cc1cc(S(=O)(=O)NC(=O)c2cncnc2)ccc1F

MAR-TRE-8190bb11-1
0.197

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Discussion:

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