Molecule Details

MAK-UNK-ed378e62-40 View Submission
N#Cc1ncc(Oc2cncnc2)cn1
Molecular Properties
SMILES:
N#Cc1ncc(Oc2cncnc2)cn1
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#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.500

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.462

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.462

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.452

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.435

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N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.429

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.422

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.413

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.413

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.385

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.385

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.357

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.357

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.350

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.350

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.350

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

MAK-UNK-849bee6c-12
0.307

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

MAK-UNK-72659d64-7
0.283

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.282

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.278

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.275

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.275

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.273

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.273

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

AAR-RCN-67438d21-1
0.269

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

MAK-UNK-72659d64-3
0.264

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.263

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.261

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N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.259

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.256

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.255

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N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.255

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N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.250

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

MAK-UNK-72659d64-2
0.250

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

MAK-UNK-72659d64-6
0.241

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N#Cc1nccc(Oc2ccncn2)n1

MAK-UNK-ed378e62-13
0.237

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Nc1cncnc1

AAR-POS-d2a4d1df-18
0.237

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.235

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OCC(CO)Nc1cncnc1

MAR-TRE-85681e92-83
0.229

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N#CC(c1ccccc1)N(O)c1cncnc1

MAR-TRE-85681e92-75
0.224

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.222

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N#Cc1nc(O)c[nH]1

MAK-UNK-7732b35b-3
0.222

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N#Cc1ncc(Oc2ccsc2)[nH]1

MAK-UNK-7732b35b-21
0.220

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

MAR-TRE-85681e92-35
0.217

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.216

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OCc1cncnc1

JOH-IMS-4b4cc7e6-2
0.214

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NCc1cncnc1

JOH-IMS-4b4cc7e6-1
0.214

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CN(c1ccncn1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-15
0.213

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.213

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.213

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N#Cc1nccc(-c2ccncn2)n1

MAK-UNK-ed378e62-11
0.211

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

MAK-UNK-7732b35b-12
0.211

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N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.210

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.208

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N#Cc1cn(CCNC(=O)c2cncnc2)c(=O)[nH]c1=O

MAR-TRE-c317dd82-70
0.205

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

TRY-UNI-bbd40bb4-1
0.205

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.205

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COc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-5
0.204

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CNc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-9
0.204

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

MAR-TRE-85681e92-92
0.204

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

MAK-UNK-7732b35b-13
0.204

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

MAR-TRE-a9136c7b-43
0.203

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N#Cc1nccc(Nc2ccncn2)n1

MAK-UNK-ed378e62-14
0.200

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

MAK-UNK-72659d64-11
0.200

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

MAR-TRE-c317dd82-28
0.200

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CNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-1
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
0.200

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.200

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

MAR-TRE-85681e92-37
0.197

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N#Cc1nccc(Cc2ccncn2)n1

MAK-UNK-ed378e62-12
0.197

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N#Cc1ncc(Oc2cccs2)[nH]1

MAK-UNK-7732b35b-20
0.197

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N#Cc1nccc(Sc2ccncn2)n1

MAK-UNK-ed378e62-16
0.197

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

MAK-UNK-7732b35b-11
0.196

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.196

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COc1ccc(C(C#N)NC(=O)c2cncnc2)c(OC)c1

MAR-TRE-a9136c7b-98
0.194

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N#Cc1ccccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-92684b97-21
0.194

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

MAK-UNK-7732b35b-32
0.194

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CC(=O)NC1CCC(Oc2cncnc2)C(C)C1CCNC(=O)NC1CCCCC1

MAK-UNK-f2409524-37
0.193

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CC1C(=O)N(c2cncnc2)C(=O)C1(C)C

MAR-TRE-85681e92-82
0.193

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

MAR-TRE-be9ff7d2-31
0.191

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

MAK-UNK-72659d64-15
0.191

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N#Cc1ccc(S(=O)(=O)NC(=O)c2cncnc2)cc1Br

MAR-TRE-92684b97-60
0.191

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N#Cc1cncc(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-a9136c7b-39
0.191

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CCNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-2
0.191

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N#Cc1ccsc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-8190bb11-44
0.191

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

PET-SGC-cb62ec31-1
0.191

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

MAK-UNK-7732b35b-33
0.190

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N#Cc1c[nH]nc1Cc1cccnc1

STE-UNK-dfade101-1
0.190

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

MAK-UNK-72659d64-9
0.190

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N#Cc1nccc(Oc2cccs2)n1

MAK-UNK-ed378e62-20
0.190

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

MAR-TRE-85681e92-89
0.190

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.189

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

MAR-TRE-9d18ae8c-87
0.188

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

MAR-TRE-92684b97-59
0.188

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O=c1[nH]c2[nH]cnc2c(=O)n1-c1cncnc1

MAR-TRE-85681e92-30
0.188

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NC(=O)Cc1cncnc1

JOH-IMS-4b4cc7e6-3
0.188

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N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.186

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N#CCCn1cc(C(=O)NC(=O)c2cncnc2)cn1

MAR-TRE-e82e6c98-19
0.186

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N#Cc1ccc(S(=O)(=O)NC(=O)c2cncnc2)cc1Cl

MAR-TRE-8190bb11-60
0.186

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

MAR-TRE-8190bb11-1
0.186

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Discussion:

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