Molecule Details

MAR-TRE-fffca54f-32 View Submission
CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1
Molecular Properties
SMILES:
CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1
MW: 293.16
Fraction sp3: 0.41
HBA: 5
HBD: 0
Rotatable Bonds: 4
TPSA: 78.29
cLogP: 2.93
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-3029589501

too many cyano Groups (>1)

Cc1nn2c(CNc3ccc(Cn4cncn4)cc3)c(C)nc2s1

WIL-UNI-d4749f31-40
0.287

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O[C@H](Cc1cccc(Cl)c1)Cn1cncn1

JAG-UCB-cedd89ab-2
0.268

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OC(Cc1cccc(Cl)c1)Cn1cncn1

MAT-POS-6da3605a-2
0.268

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CC(C)(C#N)c1cc(CC(=O)NC(N)=O)cc(NC(=O)Nc2cccnc2)c1

WIL-UNI-5578df48-31
0.267

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CC(C)(C#N)c1cccc(NC(=O)Nc2cccnc2)c1

WIL-UNI-5578df48-19
0.263

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N#Cc1ccccc1OCCCn1cncn1

MAR-TRE-0fda4e82-71
0.260

View
Cc1ccc(SCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1

AAR-UNI-c25c2f1e-63
0.259

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N#Cc1ccccc1OCCCCn1cncn1

MAR-TRE-a3327163-69
0.257

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N#Cc1ccccc1OCCn1cncn1

MAR-TRE-0fda4e82-95
0.250

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C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F

MAR-TRE-fffca54f-99
0.233

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O=C(NCc1ccccc1Cn1cncn1)c1cncnc1

MAR-TRE-8190bb11-82
0.231

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O=C(Cn1cncn1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1

JUL-TUD-06b2044f-85
0.225

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O=C(Cn1cncn1)NCc1cc(F)c(Cl)cc1Cl

JUL-TUD-06b2044f-98
0.215

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CC(C)(C#N)c1cccc(N(C(=O)Nc2cccnc2)c2ccc(F)cc2)c1

WIL-UNI-5578df48-33
0.209

View
CC(C)(C#N)c1cc(NC(=O)Nc2cccnc2)ccc1CC(=O)NC(N)=O

WIL-UNI-5578df48-32
0.207

View
COc1ccc(N(C(=O)Nc2cccc(C(C)(C)C#N)c2)c2cccnc2)cc1

WIL-UNI-5578df48-39
0.207

View
CC(C)(C)OC(=O)N(C(=O)Nc1cccc(C(C)(C)C#N)c1)c1cccnc1

WIL-UNI-5578df48-38
0.200

View
CC(C)(C#N)OCc1ccccc1

MAK-UNK-be3f299e-2
0.194

View
N#Cc1cc2c(nc1SCc1ccncc1)CCCCC2

MAR-TRE-14ce9fd6-12
0.190

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N#Cc1cccc(NCC(=O)NCc2ccc(-n3cncn3)cc2)c1

AAR-UNI-c25c2f1e-102
0.187

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Cc1nnc(SCc2ccc(C#N)cc2)s1

MAR-TRE-14ce9fd6-55
0.186

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C[C@H](NC(=O)CCCn1cncn1)c1ccc(-c2ccccc2)cc1

AAR-UNI-c25c2f1e-50
0.184

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CC(C)(C#N)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

PET-UNK-48ab5cd7-6
0.183

View
N#Cc1cc2c(nc1SCc1ccncc1)CCC2

MAR-TRE-14ce9fd6-18
0.183

View
O=C(/C=C/Cn1cncn1)N1Cc2ccccc2C(c2ccccc2)C1

REN-UFA-aaaed2d6-4
0.183

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N#Cc1cc2c(nc1SCc1cccnc1)CCCCC2

MAR-TRE-14ce9fd6-42
0.182

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CSc1nc2c(cc1C#N)CCCCC2

MAR-TRE-14ce9fd6-91
0.181

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Cc1cccc(CN2CCC(C#N)CC2)c1

JOO-PER-74f994a9-1
0.181

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

MAR-TRE-14ce9fd6-76
0.179

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

MAR-TRE-1c920f6f-25
0.177

View
O=C(Cc1cccnc1Br)Nc1cccc(OCCn2cncn2)c1

BAR-COM-4e090d3a-35
0.177

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CCNc1ccc(Nc2cc(C)cc(CN3CCN(C(=O)CCl)CC3)c2)c(C#N)n1

MAK-UNK-849bee6c-20
0.176

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CN1CCc2nc(SCc3cccnc3)c(C#N)cc2C1

MAR-TRE-0fda4e82-46
0.176

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2cccnc2C#N)c1

MAK-UNK-849bee6c-1
0.175

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2ccc(NCC#N)cc2C#N)c1

MAK-UNK-10dfa458-43
0.175

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COc1ccc(Cn2cnc(NC(=O)c3cncnc3)n2)cc1

MAR-TRE-66ac689e-89
0.174

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CCNc1ncc(C#N)cc1NC(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-1
0.174

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CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cncc(CNc3ccc(C#N)cn3)c2)c1

MAK-UNK-148caf23-16
0.174

View
CNCc1cc(-c2cc(CNc3ccc(C#N)cn3)ccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-22
0.174

View
CC(C)(C)CCc1ccnc(-c2cc(=O)[nH]c3ccccc23)c1C#N

STE-DES-3b1afdbd-1
0.174

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CC(=O)N1CCN(Cc2cccc(C#N)c2)CC1

PAT-UNK-b2d83456-1
0.173

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Cc1cc(SCC#N)nc2c(C)cccc12

MAR-TRE-14ce9fd6-89
0.173

View
CNCc1cc(-c2ccc(CNc3ccc(C#N)cn3)cc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-21
0.173

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O=C(Cc1cc(F)cc(F)c1)NCc1cc(Cl)c(Cl)cc1-n1cncn1

JUL-TUD-06b2044f-120
0.172

View
O=C(Cn1cncn1)N1CC2(CCNCC2)c2ccc(Br)cc21

SHA-LIV-041af2c0-3
0.172

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N#Cc1ncccc1-c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-849bee6c-5
0.172

View
C=CC(=O)N(c1ccc(C(C)(C)C#N)cc1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-82
0.172

View
N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.172

View
CCNc1cc(Nc2cc(C)cc(CN3CCN(C(=O)CCl)CC3)c2)cc(C#N)n1

MAK-UNK-849bee6c-21
0.172

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

NIR-THE-0d6461ce-6
0.170

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N#Cc1ccc(NCc2cncc(NC(=O)Nc3ccccc3)c2)nc1

MAK-UNK-30aad1f1-3
0.170

View
Cc1ccncc1-c1nnc(Cc2cccc(C#N)c2)o1

ALP-POS-95b75b4d-13
0.170

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CCOC1CC(NC(=O)NC(C)Cn2cncn2)C12CCCCC2

NJA-MAN-b9fb953f-9
0.170

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

MAK-UNK-30aad1f1-6
0.170

View
CCNc1cc(Nc2cc(C)cc(CN3CCN(C(=O)CCl)CC3)c2)nc(C#N)n1

MAK-UNK-849bee6c-22
0.170

View
CCNc1ncc(C#N)cc1N(CCN1CCOCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-17
0.170

View
C#CCSc1nc2c(cc1C#N)CCCC2

MAR-TRE-14ce9fd6-96
0.169

View
Cc1cccc(CC(=O)Nc2cnccc2C#N)c1

ALP-POS-95b75b4d-9
0.169

View
CNC[C@@H](C)C(=O)Nc1cccnc1-n1cncn1

MAR-TRE-9c797165-34
0.169

View
O=C(Nc1ccc(Cn2cc(CF)nn2)cc1)Nc1cccnc1

WIL-UNI-5578df48-16
0.169

View
CCNc1cc(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)c(C#N)cn1

MAK-UNK-148caf23-2
0.168

View
COCc1cncc(NC(=O)C(C)(C)C)c1

IAN-BAS-daf5a467-1
0.167

View
CCNc1ncc(C#N)cc1Cc1nnc(C)s1

PET-SGC-f147f0b6-1
0.167

View
CNc1ccc(Nc2cc(C)cc(CN3CCN(C(=O)CCl)CC3)c2)c(C#N)c1

MAK-UNK-849bee6c-18
0.167

View
Cn1cnnc1SCc1ccc(C#N)cc1Cl

MAR-TRE-1c920f6f-22
0.167

View
C=CC(=O)N(c1cc(C(C)(C)C#N)on1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-32
0.167

View
CC(=O)Nc1cc(C#N)cc(CN2CCN(C(=O)CCl)CC2)c1

TAM-UNI-d1c3dd9f-16
0.167

View
C=CCSc1nc2c(cc1C#N)CCCC2

MAR-TRE-14ce9fd6-79
0.167

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cnccc2CNc2ccc(C#N)cn2)c1

MAK-UNK-148caf23-15
0.165

View
CCNc1cnc(C#N)nc1Nc1cc(C)cc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-849bee6c-23
0.165

View
CCNc1ncc(C#N)cc1N(CN1CCOCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-4
0.165

View
CCNc1ncc(C#N)cc1N(CN1CCN(C)CC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-15
0.165

View
CC(C)(CNC(=O)NCc1ccccc1-n1cccn1)c1cccc(F)c1

AAR-UNI-c25c2f1e-19
0.165

View
N#Cc1nccc(Nc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-3
0.165

View
Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2ccnc(C#N)n2)c1

MAK-UNK-849bee6c-2
0.165

View
CC(C)(CNC(=O)NCc1ccccc1-n1ccnc1)c1ccccc1

AAR-UNI-c25c2f1e-43
0.165

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

MAK-UNK-849bee6c-14
0.165

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

MAK-UNK-30aad1f1-7
0.165

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

BRU-LEF-ae0885ba-1
0.165

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

PAU-UNI-52c0427f-1
0.165

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

DAR-DIA-fb20be43-4
0.165

View
COc1cccc2c(C)cc3nnc(SCC#N)n3c12

MAR-TRE-1c920f6f-67
0.165

View
Cc1cc2c(=O)n(C)c(SCC#N)nc2s1

MAR-TRE-0fda4e82-35
0.165

View
N#Cc1cc2c(nc1SCC(=O)O)CCCC2

MAR-TRE-14ce9fd6-19
0.165

View
N#Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAT-POS-ee51dedd-1
0.165

View
N#Cc1cccnc1NCc1cccnc1

MAR-TRE-0fda4e82-32
0.164

View
Cn1cc(NC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-2
0.164

View
CC(C)(C)c1cc(CCCC#N)cc(C(C)(C)C)c1O

MAR-TRE-14ce9fd6-74
0.164

View
CNCc1cc(-c2c(F)cccc2CNc2ccc(C#N)cn2)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-23
0.164

View
CN(c1cccc(CN2CCN(C(=O)CCl)CC2)c1)c1ccnc(C#N)n1

MAK-UNK-849bee6c-15
0.163

View
CC(=O)N(c1cccc(CN2CCOCC2)c1)c1cnccc1C

SAD-SAT-7d5528d9-3
0.163

View
CCNc1ncc(C#N)cc1CN1CC2(C1)CN(C(C)=O)C2

JAN-GHE-fd8d85a5-4
0.163

View
C=CCn1c(SCC#N)nc2sc(CC)cc2c1=O

MAR-TRE-0fda4e82-17
0.163

View
CCOC(=O)CSc1nc2c(cc1C#N)CCCC2

MAR-TRE-1c920f6f-17
0.163

View
CC(C)(O)c1coc(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-e82e6c98-89
0.163

View
CCCCSc1nc2c(cc1C#N)CCCC2

MAR-TRE-14ce9fd6-81
0.163

View
N#Cc1cc2c(nc1SCC(N)=O)CCCC2

MAR-TRE-14ce9fd6-20
0.163

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

BEN-DND-61647d40-8
0.163

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

MAR-TRE-e82e6c98-19
0.163

View
Cc1cc2c(SCC#N)ncnc2s1

MAR-TRE-1c920f6f-63
0.162

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 27 Jun 2020 14:49:17 +0000