Molecule Details

MAR-TRE-3724962b-26 View Submission
CC(=O)Nn1cnc(=O)c(C#N)c1
Molecular Properties
SMILES:
CC(=O)Nn1cnc(=O)c(C#N)c1
MW: 178.05
Fraction sp3: 0.14
HBA: 5
HBD: 1
Rotatable Bonds: 1
TPSA: 87.78
cLogP: -0.8
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine BB: BBV-38278630

Singel acyclic N-N bonds

Nc1cncnc1

AAR-POS-d2a4d1df-18

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

MAR-TRE-6c5ef77a-73
0.254

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

MAR-TRE-c317dd82-70
0.253

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Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.239

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Cc1cc(C#N)c(C)n1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-23
0.237

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CC(=O)Nc1cc(C#N)ccc1C

IND-SYN-2c708b29-4
0.237

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N#Cc1cccc(C(=O)Nc2ncc([N+](=O)[O-])s2)c1

GAB-FAC-0d239413-1
0.237

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Cc1cc(C)nc(-n2ncc(C#N)c2NC(=O)C(c2ccccc2)c2ccccc2)n1

MAT-POS-b5746674-124
0.235

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Cc1nnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-26
0.231

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

MAR-TRE-6c5ef77a-76
0.230

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

MAR-TRE-a3327163-24
0.230

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N#Cc1cn(CC(=O)Nc2cccnc2)c(=O)[nH]c1=O

MAR-TRE-2fd8122f-68
0.228

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CCC(C(=O)Nc1c(C#N)cnn1-c1nc(C)cc(C)n1)c1ccccc1

MAT-POS-b5746674-123
0.226

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CSc1nc(C)c(C(C)=O)cc1C#N

MAR-TRE-6c5ef77a-89
0.226

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

MAR-TRE-a3327163-37
0.226

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

MAR-TRE-92684b97-59
0.222

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CCc1nnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-33
0.222

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N#Cc1cnc(SCC(=O)NCCc2ccccc2)nc1N

MAR-TRE-0fda4e82-1
0.222

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CC(=O)c1ccc(C#N)c2[nH]c(=O)n(-c3cccnc3)c12

NIM-UNI-36e12f95-5
0.221

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

MAR-TRE-6c5ef77a-48
0.221

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CC(=O)CSc1nc2c(cc1C#N)CCCC2

MAR-TRE-1c920f6f-25
0.219

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N#Cc1cnn(C(=O)c2cccs2)c1C1CC1

LON-WEI-4d77710c-70
0.219

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N#Cc1cnn(C(=O)c2cccs2)c1C1CC1

LON-WEI-5e7d1b3e-70
0.219

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N#Cc1cnc(SCC(=O)Nc2nccs2)nc1N

MAR-TRE-6c5ef77a-22
0.218

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COC(=O)CSc1nc2c(cc1C#N)C(=O)CCC2

MAR-TRE-1c920f6f-13
0.218

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Cc1ccnc(SCC(=O)Nc2sccc2C#N)n1

MAR-TRE-a3327163-20
0.218

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

MAR-TRE-6c5ef77a-31
0.217

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COC(=O)Cn1cc(C#N)c2ccccc21

MAR-TRE-0fda4e82-88
0.217

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CC(=O)c1cc(C#N)c(SCC(=O)Nc2nccs2)nc1C

MAR-TRE-6c5ef77a-68
0.217

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Cc1c(C#N)cc(Cc2cccc(Cl)c2)n1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-32
0.216

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Cc1ccc(-c2nn(CCC#N)cc2/C=N/O)o1

MAR-TRE-6c5ef77a-56
0.216

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CC[C@@H](C)NC(=O)c1cn(-c2ccc(NC(C)=O)cn2)cn1

MAR-TRE-67513f76-16
0.215

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CC(=O)Nc1cc(N2CCCC2=O)ccn1

MAK-UNK-c8c8f7e2-12
0.214

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CC(=O)Nc1cc(N2CCCC2=O)ccn1

MAK-UNK-7a704a63-7
0.214

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CC(=O)Nc1ccc(-n2cnc(C(=O)NC(C)C)c2)nc1

MAR-TRE-9c797165-67
0.213

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CC(C(N)=O)c1ccc(C#N)nc1

MAK-UNK-9955b1f3-10
0.213

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Cc1cnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-20
0.212

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CC(=O)Nc1nc2nc(C)cc(O)n2n1

MAR-TRE-f5c2d31c-98
0.212

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CC(=O)NCCc1c[nH]c2ccc(C#N)c(Cl)c12

MAT-GIT-deadff56-2
0.211

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Cc1csc(NC(=O)CSc2ncccc2C#N)n1

MAR-TRE-6c5ef77a-14
0.210

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N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.209

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

MAR-TRE-a3327163-60
0.209

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

MAR-TRE-be9ff7d2-31
0.208

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CCn1cc(CCNC(C)=O)c2cc(C#N)ccc21

PET-SGC-708ec5d8-1
0.208

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CC1(C)NC(=O)N(CCCCOc2ccccc2C#N)C1=O

MAR-TRE-a3327163-59
0.208

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Cn1ccnc1SCC(=O)Nc1sccc1C#N

MAR-TRE-a3327163-61
0.208

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

MAR-TRE-0fda4e82-82
0.208

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

MAK-UNK-72659d64-2
0.206

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N#Cc1cnc(SCC(=O)N2CCCC2)nc1N

MAR-TRE-6c5ef77a-8
0.205

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Cc1cc(C)nc(-n2nc(C)c(C#N)c2NC(=O)C(C)C)n1

MAT-POS-b5746674-125
0.205

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

MAR-TRE-6c5ef77a-1
0.205

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N#Cc1cccnc1SCC(=O)NC1CCCCC1

MAR-TRE-14ce9fd6-1
0.205

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CC1(C)CC(=O)c2cc(C#N)c(SCC(N)=O)nc2C1

MAR-TRE-14ce9fd6-15
0.205

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N#Cc1cccnc1SCC(=O)Nc1nccs1

MAR-TRE-a3327163-15
0.205

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CC(=O)Nc1scc(C#N)c1CN1CCN(C(=O)CCl)CC1

DAV-CRI-d1e0885a-6
0.205

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CC(C)(C)OC(=O)N[C@@H]1C[C@H]1NC(=O)c1cccc(-n2ncc(C#N)c2N)c1

UNK-CYC-68f84b31-71
0.204

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

ABI-SAT-897caeb8-2
0.203

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N#Cc1nccc(NC(=O)CCl)n1

MAK-UNK-72659d64-1
0.203

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Cc1nc2ncc(C#N)c(N)n2n1

MAR-TRE-6c5ef77a-81
0.203

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Cn1c(=O)c2c(ncn2CCCC#N)n(C)c1=O

MAR-TRE-6c5ef77a-41
0.203

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CC(=O)Nc1ccnc(N2CCCC2=O)c1

MAK-UNK-7a704a63-5
0.203

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CC(=O)Nc1ccnc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-10
0.203

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Cc1ccnc(SCC(=O)c2ccc(C#N)cc2)n1

MAR-TRE-0fda4e82-77
0.203

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N#Cc1ccccc1OCCCCn1cncn1

MAR-TRE-a3327163-69
0.203

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CCNc1ncc(C#N)cc1CN1C[C@H]2CN(C(C)=O)C[C@H]2C1

JAN-GHE-fd8d85a5-5
0.203

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CC(=O)Nc1ccc(-n2cnc(C(=O)NCC(C)C)c2)nc1

MAR-TRE-67513f76-21
0.203

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N#Cc1ccc(-c2cccs2)nc1SCC(=O)Nc1nccs1

MAR-TRE-0fda4e82-63
0.202

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

MAR-TRE-dab8f6ea-34
0.202

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CSc1cccc(NC(=O)CSc2ncccc2C#N)c1

MAR-TRE-14ce9fd6-37
0.202

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CC(NC(=O)c1cccc(-n2ncc(C#N)c2N)c1)C(F)(F)C(F)(F)F

UNK-CYC-68f84b31-15
0.200

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CC(=O)Nc1cccc(N2CCCC2=O)n1

MAK-UNK-c8c8f7e2-9
0.200

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N#Cc1cc(Cl)ccc1OCC(=O)O

MAR-TRE-6c5ef77a-77
0.200

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CC(=O)CC(=O)c1nnc(C#N)s1

ABI-SAT-897caeb8-4
0.200

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CC(Sc1nc2c(cc1C#N)CCCCC2)C(=O)O

MAR-TRE-14ce9fd6-5
0.200

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CCc1nnc(NC(=O)CSc2nc3c(cc2C#N)CCCC3)s1

MAR-TRE-0fda4e82-36
0.200

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Cn1nnnc1SCC(=O)Nc1ccc(C#N)cc1

MAR-TRE-0fda4e82-56
0.200

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N#Cc1cnc(SCC(=O)Nc2ccc(Cl)c(Br)c2)nc1N

MAR-TRE-6c5ef77a-45
0.200

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CC(=O)Nc1cncc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-11
0.200

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CC(=O)Nc1cncc(N2CCCC2=O)c1

MAK-UNK-7a704a63-6
0.200

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.200

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.200

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Cc1nc2ccc(NC(=O)c3cc[nH]c(=O)c3)cn2n1

COM-UCB-1ef4e90e-21
0.200

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CC(=O)Nc1cccc(N2CCCC2=O)n1

MAK-UNK-7a704a63-4
0.200

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C=CC(=O)Nc1cnccc1C#N

MAK-UNK-6ca90168-28
0.200

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N#Cc1ccccc1CC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-9
0.200

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CCCOc1ccc(NC(=O)CSc2ncc(C#N)c(N)n2)cc1

MAR-TRE-6c5ef77a-35
0.198

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CC(=O)c1cc(C#N)c(SCC(=O)c2ccc(O)c(O)c2)nc1C

MAR-TRE-a3327163-1
0.198

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CC(=O)c1ccc(NC(=O)CSc2nc(C)cc(C)c2C#N)cc1

MAR-TRE-1c920f6f-100
0.198

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Cc1cccc(NC(=O)CSc2ncccc2C#N)c1

MAR-TRE-14ce9fd6-43
0.198

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COc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-67
0.198

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Cc1cc(O)n2nc(CNC(=O)c3cncnc3)nc2n1

MAR-TRE-be9ff7d2-82
0.198

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CC(=O)c1cc(C#N)c(SCC(=O)OC(C)(C)C)nc1C

MAR-TRE-6c5ef77a-71
0.197

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N#Cc1cccnc1SCC(=O)Nc1ccccc1

MAR-TRE-1c920f6f-42
0.197

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CCNc1ncc(C#N)cc1CN1CCN(C(C)=O)CC1

JAN-GHE-fd8d85a5-1
0.197

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CCCCSc1nc(C)c(C(C)=O)cc1C#N

MAR-TRE-14ce9fd6-86
0.197

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

DAR-DIA-842b4336-5
0.197

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N#Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-29
0.197

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CC(=O)CSc1nsc(SCC(C)=O)c1C#N

MAR-TRE-a3327163-12
0.197

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CC(=O)Nc1ccc(NCCC#N)cc1

MAR-TRE-6c5ef77a-62
0.197

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

MAK-UNK-72659d64-3
0.197

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N#Cc1cn(C2N=CC(F)=C2F)s1

YOI-UNK-50175d1a-1
0.197

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Fri, 29 May 2020 16:21:52 +0000