Molecule Details

MAK-UNK-ed378e62-39 View Submission
N#Cc1ncc(Cc2cncnc2)cn1
Molecular Properties
SMILES:
N#Cc1ncc(Cc2cncnc2)cn1
MW: 197.07
Fraction sp3: 0.1
HBA: 5
HBD: 0
Rotatable Bonds: 2
TPSA: 75.35
cLogP: 0.73
Covalent Warhead: ✗
Covalent Fragment: ✔️

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

AAR-POS-0daf6b7e-21

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.489

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.442

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N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.420

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.413

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N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.413

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.404

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.396

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.375

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.375

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NCc1cncnc1

JOH-IMS-4b4cc7e6-1
0.368

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.349

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.349

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.341

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.341

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.341

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

MAK-UNK-72659d64-2
0.340

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OCc1cncnc1

JOH-IMS-4b4cc7e6-2
0.333

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

MAK-UNK-72659d64-6
0.327

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.318

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.318

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NC(=O)Cc1cncnc1

JOH-IMS-4b4cc7e6-3
0.289

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

AAR-RCN-67438d21-1
0.288

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

MAK-UNK-72659d64-3
0.283

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N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.278

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

MAK-UNK-72659d64-7
0.278

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.275

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.269

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.269

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N#Cc1c[nH]nc1Cc1cccnc1

STE-UNK-dfade101-1
0.267

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.259

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

MAK-UNK-849bee6c-9
0.253

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.250

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.250

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N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.250

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

MAK-UNK-7732b35b-12
0.250

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.246

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CN1CCN(C(O)Cc2cncnc2)CC1

AND-WAB-bfd3647f-2
0.246

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N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.246

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.246

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.244

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O=C(Nc1c(Cc2cncnc2)nc2cnccn12)NC1CCCCC1

MAK-UNK-f2409524-6
0.241

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

MAK-UNK-7732b35b-11
0.236

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.235

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N#Cc1cc(NC(=O)Cc2cncnc2)cc(OC2CC(=O)N2)c1

TRY-UNI-bbd40bb4-1
0.234

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N#Cc1nccc(Cc2ccncn2)n1

MAK-UNK-ed378e62-12
0.233

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Nc1cncnc1

AAR-POS-d2a4d1df-18
0.231

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CCNc1ncc(C#N)cc1Cc1cnc2c(c1)C(=O)NC2

MAK-UNK-516d8086-21
0.231

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.229

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.227

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

MAR-TRE-85681e92-81
0.224

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OCC(CO)Nc1cncnc1

MAR-TRE-85681e92-83
0.224

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O=C(Cc1cncnc1)NC(=O)C1CC1

MAK-UNK-748f8b7a-14
0.224

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

MAK-UNK-849bee6c-7
0.224

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.222

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

MAK-UNK-849bee6c-16
0.222

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N#CC(c1ccccc1)N(O)c1cncnc1

MAR-TRE-85681e92-75
0.220

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O=C(Cc1cncnc1)NCN1CCNCC1

MAK-UNK-748f8b7a-5
0.219

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O=C(Cc1cncnc1)NC1CCCNC1

MAK-UNK-748f8b7a-7
0.219

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O=C(Cc1cncnc1)CN1CCOCC1

MAK-UNK-748f8b7a-11
0.217

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

MAK-UNK-9955b1f3-5
0.217

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

MAK-UNK-72659d64-11
0.215

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

MAR-TRE-85681e92-35
0.213

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O=C(Cc1cncnc1)CN1CCNCC1

MAK-UNK-748f8b7a-1
0.213

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

MAK-UNK-748f8b7a-12
0.213

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NC(NC(=O)Cc1cncnc1)C1CC1

MAK-UNK-748f8b7a-16
0.213

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O=C(Cc1cncnc1)NC1CCNCC1

MAK-UNK-748f8b7a-15
0.213

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

MAK-UNK-849bee6c-14
0.212

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O=C(Cc1cncnc1)Nc1cccnc1

SAD-SAT-24589cd1-4
0.210

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.208

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N=C(N)Cc1ncncc1N

SUG-SAT-424020ef-2
0.208

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

MAK-UNK-849bee6c-4
0.207

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

MAK-UNK-849bee6c-12
0.207

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

MAK-UNK-9955b1f3-17
0.207

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N#Cc1nccc(-c2ccncn2)n1

MAK-UNK-ed378e62-11
0.207

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CC1(OCC(=O)Cc2cncnc2)CNC1

MAK-UNK-748f8b7a-8
0.206

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

MAK-UNK-72659d64-9
0.206

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N#Cc1cccnc1NCc1cccnc1

MAR-TRE-0fda4e82-32
0.206

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

MAR-TRE-be9ff7d2-31
0.206

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

MAK-UNK-72659d64-15
0.206

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.204

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NCC(=O)CNc1cncnc1

MAR-TRE-85681e92-93
0.204

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.204

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ON(Cc1cccnc1)c1cncnc1

MAR-TRE-85681e92-95
0.203

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CCc1ccc(C(C#N)NC(=O)c2cncnc2)cc1

MAR-TRE-9d18ae8c-87
0.203

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CC(CO)(NC1CC1)C(=O)Cc1cncnc1

MAK-UNK-748f8b7a-2
0.200

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N#Cc1cncc(NC(=O)Cc2cccnc2)c1

DAR-DIA-23aa0b97-6
0.200

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

JOH-IMS-4b4cc7e6-4
0.200

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

MAR-TRE-a9136c7b-43
0.200

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CNc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-9
0.200

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N#Cc1cncc(NC(=O)Cc2cnccn2)c1

BEN-DND-61647d40-21
0.200

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

MAK-UNK-7732b35b-13
0.200

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

TRY-UNI-69298daf-4
0.198

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CN(CCCNC(=O)NC1CCCCC1)Cc1cncnc1

MAK-UNK-f2409524-3
0.197

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N#Cc1cncc(NC(=O)Cc2cncc(N)c2)c1

DAR-DIA-23aa0b97-7
0.197

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

MAR-TRE-c317dd82-28
0.197

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CN(C)C(NC(=O)Cc1cncnc1)C1CCC1

MAK-UNK-748f8b7a-3
0.197

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O=C(Cc1cncnc1)NCCOC1CNC1

MAK-UNK-748f8b7a-4
0.197

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

MAK-UNK-72659d64-13
0.197

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

MAK-UNK-9955b1f3-9
0.197

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N#Cc1nccc(Nc2ccncn2)n1

MAK-UNK-ed378e62-14
0.197

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Discussion:

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