Molecule Details

MAK-UNK-7732b35b-13 View Submission
N#Cc1ncc(-c2cnc[nH]2)[nH]1
Molecular Properties
SMILES:
N#Cc1ncc(-c2cnc[nH]2)[nH]1
MW: 159.05
Fraction sp3: 0.0
HBA: 3
HBD: 2
Rotatable Bonds: 1
TPSA: 81.15
cLogP: 0.67
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
0.429

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N#Cc1ncc(-c2ccsc2)[nH]1

MAK-UNK-7732b35b-18
0.400

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N#Cc1ncc(-c2cccs2)[nH]1

MAK-UNK-7732b35b-14
0.380

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.366

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

MAK-UNK-7732b35b-11
0.308

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.286

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N#Cc1ncc(Nc2cccs2)[nH]1

MAK-UNK-7732b35b-24
0.263

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N#Cc1ncc(Oc2ccsc2)[nH]1

MAK-UNK-7732b35b-21
0.259

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N#Cc1ncc(Nc2ccsc2)[nH]1

MAK-UNK-7732b35b-25
0.259

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N#Cc1ncc(Sc2ccsc2)[nH]1

MAK-UNK-7732b35b-29
0.259

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N#Cc1ncc(Oc2cccs2)[nH]1

MAK-UNK-7732b35b-20
0.254

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N#Cc1ncc(Sc2cccs2)[nH]1

MAK-UNK-7732b35b-28
0.254

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

MAK-UNK-7732b35b-32
0.250

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COc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-5
0.250

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

MAK-UNK-7732b35b-33
0.246

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N#Cc1nc(O)c[nH]1

MAK-UNK-7732b35b-3
0.244

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.226

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CNc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-9
0.224

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CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.224

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.216

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.208

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.208

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N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.204

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.200

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.200

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.196

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.196

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.196

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.196

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.196

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.196

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.196

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N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.195

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.191

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N#Cc1cc(O)nc2[nH]ccc12

MAR-TRE-3159af1a-83
0.186

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N#Cc1cnc2ncnn2c1N

MAR-TRE-6c5ef77a-95
0.186

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.186

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CCc1c(F)[nH]c2c(Oc3cc(-c4cnc[nH]4)ccn3)cc(F)cc12

BEN-VAN-d8fd1356-17
0.186

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N#Cc1ccc(NC(=O)Nc2cccnc2)cc1

JOH-UNK-14e6adc5-2
0.185

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N#Cc1ccc(NC(=O)Nc2cccnc2)cc1

ANN-UNI-26382800-3
0.185

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CCc1c[nH]c2c(Oc3cc(-c4cnc[nH]4)ccn3)cc(F)cc12

BEN-VAN-d8fd1356-11
0.184

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.184

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.184

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CSc1cc2c(N(C)C)ccc(Oc3cc(-c4cnc[nH]4)ccn3)c2[nH]1

BEN-VAN-3ef6186a-1
0.182

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COc1ccc(C2CC(c3cnc[nH]3)=NN2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-12
0.179

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CCCc1c[nH]c2c(Oc3cc(-c4cnc[nH]4)ccn3)cc(F)cc12

BEN-VAN-d8fd1356-10
0.178

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COc1cc(N(C)C)c2cc(SC)[nH]c2c1Oc1cc(-c2cnc[nH]2)ccn1

BEN-VAN-3ef6186a-2
0.176

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N#Cc1nccc(Oc2ccncn2)n1

MAK-UNK-ed378e62-13
0.175

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N#Cc1ccc(NCc2cccc(NC(=O)Nc3cccnc3)c2)nc1

MAK-UNK-30aad1f1-6
0.174

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Nc1cncnc1

AAR-POS-d2a4d1df-18
0.171

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CCNc1cc(NC(=O)CNC(=O)Nc2cccnc2)c(C#N)cn1

MAK-UNK-51bb34f9-3
0.170

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CCOc1cc(N(C)C)c2cc(SC)[nH]c2c1Oc1cc(-c2cnc[nH]2)ccn1

BEN-VAN-3ef6186a-3
0.170

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.170

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N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.169

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N#Cc1cccnc1NCc1cccnc1

MAR-TRE-0fda4e82-32
0.169

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N#Cc1ccc(NC(=O)CSc2cnn[nH]2)cc1

MAR-TRE-0fda4e82-11
0.169

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N#Cc1ccc(NCc2ccc(NC(=O)Nc3cccnc3)cc2)nc1

MAK-UNK-30aad1f1-7
0.169

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2cnc[nH]2)c1

RAL-THA-6b94ceba-11
0.169

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CCNc1cc(NC(=O)C(C)NC(=O)Nc2cccnc2)c(C#N)cn1

MAK-UNK-51bb34f9-2
0.167

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N#Cc1cncc(NC(=O)Nc2cncc(N)c2)c1

DAR-DIA-23aa0b97-9
0.167

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

MAR-TRE-a9136c7b-43
0.167

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N#Cc1ccc(Nc2ccc(NC(=O)Nc3cccnc3)cc2)nc1

MAK-UNK-30aad1f1-12
0.167

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N#Cc1ccc(O)c(NC(=O)Cc2cccnc2)c1

BEN-DND-61647d40-8
0.167

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CC1CNCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-3
0.164

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.164

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CC(=O)Nn1cnc(=O)c(C#N)c1

MAR-TRE-3724962b-26
0.164

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N#Cc1ccc2c(n1)C(C(F)(F)F)N2

ABI-SAT-aa268ad7-6
0.164

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CCCc1c[nH]c2c(Oc3cc(-c4cnc[nH]4)ccn3)cc(F)c(Cl)c12

BEN-VAN-d8fd1356-9
0.163

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Sc1ncc[nH]1

JOH-UNI-163e1b3e-2
0.163

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CC1NCCN(c2ccc(C#N)nc2)C1C

JOH-UNI-522b0723-5
0.162

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Cc1nc2ncc(C#N)c(N)n2n1

MAR-TRE-6c5ef77a-81
0.161

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.161

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N#Cc1nnc(C2=CC=CS(=N)(CC(=O)Cl)=C2)[nH]1

ABI-SAT-0ecd63e8-1
0.160

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.160

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N#Cc1cncc(NC(=O)Nc2cccnc2)c1

CHR-SOS-363cfb78-1
0.159

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N#Cc1ccccc1OCCCn1ccnc1

MAR-TRE-0fda4e82-99
0.159

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N#Cc1ccc(NC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-5
0.159

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N#Cc1nccc(Nc2ccncn2)n1

MAK-UNK-ed378e62-14
0.159

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C=CC(=O)Nc1cnccc1C#N

MAK-UNK-6ca90168-28
0.159

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

MAR-TRE-87acfbcc-70
0.159

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CC(=O)C(=O)c1cpc(C#N)[nH]1

ABI-SAT-897caeb8-2
0.158

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.158

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.158

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

MAR-TRE-87acfbcc-17
0.158

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N#Cc1cccc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-1
0.157

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N#Cc1cccc(NC(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-2
0.157

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N#Cc1cccc(NC(=O)Nc2cccnc2)c1

DAR-DIA-23aa0b97-5
0.157

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

MAR-TRE-92684b97-21
0.157

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

MAR-TRE-87acfbcc-52
0.157

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N#Cc1cccc(NC(=O)Nc2cccnc2)c1

ANN-UNI-26382800-4
0.157

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.157

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.157

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C=CC(=O)Nc1ccc(Cl)c(C#N)c1

DAV-IMP-59dd6621-1
0.156

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

MAR-TRE-c317dd82-70
0.156

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N#CC1=NNC1O

ABI-SAT-95eab675-2
0.156

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

ABI-SAT-aa268ad7-5
0.155

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

AAR-RCN-67438d21-1
0.155

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N#Cc1ccc(NC(=O)Nc2cccnc2)o1

DAR-DIA-842b4336-9
0.155

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OCc1ccncc1-c1nc[nH]c1Cc1[nH]cnc1CCl

MUS-SCH-c2f96c06-8
0.154

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O=C1CSC(Nc2cnc(CCl)[nH]2)=N1

MAR-TRE-87acfbcc-37
0.154

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Discussion:

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