Molecule Details

MAK-UNK-7732b35b-11 View Submission
Cc1ncc(Cc2cnc(C#N)[nH]2)[nH]1
Molecular Properties
SMILES:
Cc1ncc(Cc2cnc(C#N)[nH]2)[nH]1
MW: 187.09
Fraction sp3: 0.22
HBA: 3
HBD: 2
Rotatable Bonds: 2
TPSA: 81.15
cLogP: 0.9
Covalent Warhead: ✗
Covalent Fragment: ✔️

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

AAR-POS-0daf6b7e-21

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

MAK-UNK-7732b35b-12
0.532

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.415

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

MAK-UNK-7732b35b-13
0.308

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

MAK-UNK-7732b35b-32
0.305

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

MAK-UNK-7732b35b-33
0.300

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N#Cc1ncc(Nc2ccsc2)[nH]1

MAK-UNK-7732b35b-25
0.271

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N#Cc1ncc(-c2cccs2)[nH]1

MAK-UNK-7732b35b-14
0.268

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COc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-5
0.265

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N#Cc1ncc(-c2ccsc2)[nH]1

MAK-UNK-7732b35b-18
0.263

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N#Cc1ncc(Nc2cccs2)[nH]1

MAK-UNK-7732b35b-24
0.254

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N#Cc1ncc(Sc2ccsc2)[nH]1

MAK-UNK-7732b35b-29
0.250

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N#Cc1ncc(Oc2ccsc2)[nH]1

MAK-UNK-7732b35b-21
0.250

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Cc1ncc(CCc2cccc(NC(=O)Nc3cccnc3)c2)[nH]1

BAR-COM-21d20d65-5
0.247

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N#Cc1ncc(Oc2cccs2)[nH]1

MAK-UNK-7732b35b-20
0.246

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N#Cc1ncc(Sc2cccs2)[nH]1

MAK-UNK-7732b35b-28
0.246

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.244

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CNc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-9
0.240

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.239

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.236

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Cc1nc2ncc(C#N)c(N)n2n1

MAR-TRE-6c5ef77a-81
0.233

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.224

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.224

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.224

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.224

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Cc1ccc(C#N)c(SCC(=O)O)n1

MAR-TRE-a3327163-24
0.220

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N#Cc1cnc2ncnn2c1N

MAR-TRE-6c5ef77a-95
0.220

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.220

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.218

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.218

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Cc1ccc(C#N)c(SCC(N)=O)n1

MAR-TRE-a3327163-37
0.217

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CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.216

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Cc1cc2c(SCC#N)ncnc2s1

MAR-TRE-1c920f6f-63
0.215

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.213

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.211

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N#Cc1nc(O)c[nH]1

MAK-UNK-7732b35b-3
0.208

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.208

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Cc1nnc(SCc2ccc(C#N)cc2)[nH]1

MAR-TRE-14ce9fd6-52
0.206

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Cc1nc(SCC#N)c2c3c(sc2n1)CCC3

MAR-TRE-1c920f6f-18
0.205

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Cc1ccc(-c2nc3ncc(C#N)c(N)n3n2)cc1

MAT-POS-b5746674-119
0.203

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Cc1ccncc1NC(=O)Nc1cccc(C#N)c1

TRY-UNI-714a760b-24
0.203

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CCNc1ncc(C#N)cc1Cc1nnc(C)s1

PET-SGC-f147f0b6-1
0.200

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N#Cc1c[nH]nc1Cc1cccnc1

STE-UNK-dfade101-1
0.200

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

PET-SGC-cb62ec31-1
0.200

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

MAR-TRE-6c5ef77a-76
0.200

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Cc1ccncc1NC(=O)Nc1cc(C#N)cnc1CCNS(C)(=O)=O

TRY-UNI-1fd04853-3
0.198

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Cc1ccc2[nH]c(CSc3nc(C)ccc3C#N)nc2c1

MAR-TRE-1c920f6f-86
0.197

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

MAR-TRE-92684b97-59
0.197

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CCNc1ncc(C#N)cc1CCC(=N)N

PET-SGC-9a4d8c0f-1
0.197

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N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.196

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CC(=O)c1cc(C#N)c(SCc2ccccn2)nc1C

MAR-TRE-0fda4e82-12
0.195

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N#Cc1cccc(NC(=O)Nc2cncc(N)c2)c1

DAR-DIA-23aa0b97-8
0.194

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.193

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Cc1ccc(C#N)c(SCc2ccc(C(=O)O)cc2)n1

MAR-TRE-14ce9fd6-65
0.191

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CNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-1
0.191

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CCNc1ncc(C#N)cc1NC(=O)Nc1cnccc1C

TRY-UNI-1fd04853-2
0.190

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

AAR-RCN-67438d21-1
0.190

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CCC(NC(=O)c1cnc(C)[nH]c1=O)c1ccncc1

MAR-TRE-c8530538-75
0.189

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CCNc1ncc(C#N)cc1CCNS(C)(=O)=O

PET-SGC-90aed325-1
0.188

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CCNc1ncc(C#N)cc1CCNS(C)(=O)=O

BEN-DND-362d364a-6
0.188

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.188

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N#Cc1nccc(Cc2ccncn2)n1

MAK-UNK-ed378e62-12
0.188

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

MAR-TRE-85681e92-35
0.188

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.188

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.188

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.188

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.188

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Cc1nc(SCC#N)c2c3c(sc2n1)CCCC3

MAR-TRE-1c920f6f-66
0.187

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CNc1oc(COc2ccc(C)cc2)nc1C#N

MAR-TRE-1c920f6f-78
0.186

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N#Cc1cnc2nc(-c3ccccc3)nn2c1N

MAT-POS-b5746674-118
0.186

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

MAR-TRE-92684b97-21
0.186

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Cc1sc2ncn(CCC#N)c(=O)c2c1C

MAR-TRE-1c920f6f-35
0.186

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N#CC(c1ccccc1)N(O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-52
0.186

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N#Cc1ccccc1OCCn1cncn1

MAR-TRE-0fda4e82-95
0.186

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CCNc1ncc(C#N)cc1Nc1ccc2[nH]ccc2c1

GAB-REV-df64cf17-13
0.185

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CCNc1ncc(C#N)cc1CC1CCN(C(=O)CCl)CC1

NIR-THE-0d6461ce-6
0.185

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CCOC(=O)CSc1ncc2c(c1C#N)CCC2

MAR-TRE-0fda4e82-6
0.184

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N#CCCN(Cc1cccnc1)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-17
0.184

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COc1cc(CO)c(Br)cc1OCc1ccccc1C#N

MAR-TRE-1c920f6f-83
0.184

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CCNc1ncc(C#N)cc1NC(=O)Nc1ccccc1

PET-SGC-0f1d26ed-1
0.184

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COc1ccc(C(=O)CSc2nc(C)ccc2C#N)cc1OC

MAR-TRE-0fda4e82-82
0.184

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CC(=O)NCCc1c[nH]c2c(-c3ncoc3C)cc(C#N)c(Cl)c12

MAT-GIT-deadff56-3
0.184

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

MAK-UNK-72659d64-7
0.183

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N#Cc1cnc(SCCOc2ccccc2)nc1N

MAR-TRE-0fda4e82-34
0.183

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N#Cc1ccccc1COC(=O)c1ccccn1

MAR-TRE-14ce9fd6-87
0.183

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CCNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-2
0.183

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N#Cc1cnc(SCc2nc3ccccc3c(=O)[nH]2)nc1N

MAR-TRE-a3327163-9
0.183

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CCc1nc(SCc2nc3ccccc3[nH]2)c(C#N)cc1C

MAR-TRE-1c920f6f-61
0.183

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CS(=O)(=O)NCc1cc(C#N)cnc1N

MAR-UNI-9d4da90d-2
0.182

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Cc1[nH]cnc1Cc1nc(O)sc1CCl

MAR-TRE-aca67d11-92
0.182

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.182

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Cc1cc(C(=O)CSc2ncc(C#N)c(N)n2)c(C)n1C

MAR-TRE-6c5ef77a-1
0.182

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

MAR-TRE-a3327163-60
0.182

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N#Cc1cccnc1NCc1cccnc1

MAR-TRE-0fda4e82-32
0.182

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N#CC(Nc1cnc(CCl)[nH]1)c1ccccc1

MAR-TRE-87acfbcc-71
0.182

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

AAR-RCN-9f0de475-1
0.182

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

MAK-UNK-516d8086-21
0.181

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CC(=O)N1CCOC(CNc2ncc(C#N)c(N)n2)C1

MAR-TRE-dab8f6ea-34
0.181

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N#Cc1ccccc1OCCCn1cncn1

MAR-TRE-0fda4e82-71
0.181

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Cc1ccc(C(C)NC(=O)c2cnc(C)[nH]c2=O)cn1

MAR-TRE-c8530538-72
0.181

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

MAK-UNK-9955b1f3-17
0.180

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Discussion:

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