Molecule Details

MAR-TRE-1c920f6f-64 View Submission
N#CC1C=CC(c2cccnc2)=NC1=O
Molecular Properties
SMILES:
N#CC1C=CC(c2cccnc2)=NC1=O
MW: 197.06
Fraction sp3: 0.09
HBA: 3
HBD: 0
Rotatable Bonds: 1
TPSA: 66.11
cLogP: 1.11
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-1216686082

N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.294

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O=c1c(-c2cccnc2)coc2ccccc12

KTA-UNK-ec872bc6-5
0.286

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N#Cc1cccc(-c2nc(-c3cccnc3)nc3ccccc23)c1

WAR-XCH-bdd24732-18
0.253

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CCOC(=O)CC(=O)CSc1nc(-c2cccnc2)ccc1C#N

MAR-TRE-a3327163-5
0.253

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O=C(CC(=O)Nc1cccnc1)Nc1cccnc1

MAR-TRE-67513f76-81
0.250

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

DAR-DIA-842b4336-5
0.250

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Cc1ccc(Oc2nc(-c3cccnc3)nc3ccccc23)cc1C

AUS-ARG-7cfdce8f-7
0.250

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CC(C)Nc1cccnc1

MAK-UNK-2c1752f0-4
0.250

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CN(Cc1nc2ccccc2c(=O)[nH]1)c1nccc(-c2cccnc2)n1

MAR-TRE-c8530538-55
0.247

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N#Cc1ccc(CC(C#N)C(=O)Nc2cccnc2)cc1

MAR-TRE-2fd8122f-69
0.247

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O=c1c(-c2cccnc2)c[nH]cc1-c1ccccn1

ROM-UNK-ef52a3c9-1
0.247

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Brc1cccnc1

MAK-UNK-2c1752f0-3
0.240

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Cc1nc(C#N)n(C)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-26
0.234

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CC(=O)C(C)c1cccnc1

MAK-UNK-2c1752f0-2
0.233

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Cc1ccn2c(-c3cccnc3)c(-c3ccc(F)cc3)nc2c1

ALV-UNI-7ff1a6f9-8
0.232

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N#Cc1ccccc1NC(=O)Cc1cccnc1

ANT-DIA-3c79be55-2
0.230

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O=C(O)[C@@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)Nc1cccnc1

MAR-TRE-9c797165-46
0.230

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

DAR-DIA-842b4336-9
0.227

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N#Cc1cncc(Nc2c(Nc3cccnc3)c(=O)c2=O)c1

JAN-UNI-2e92c4b1-1
0.227

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O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2-c2cccnc2)CC1

PEI-IMP-ca0b2813-4
0.226

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C=CC(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-2
0.226

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N#C/N=C(\Nc1ccccc1)Nc1cccnc1

SWA-SYN-59528602-3
0.225

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

JOH-UNK-14e6adc5-2
0.225

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

ANN-UNI-26382800-3
0.225

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Cn1cc(-c2cccc(Cl)c2)c(=O)n(-c2cccnc2)c1=O

PET-UNK-94460c07-5
0.225

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

MAR-TRE-87acfbcc-17
0.225

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Cc1cn2c(-c3cccnc3)c(-c3ccc(F)cc3)nc2s1

ALV-UNI-7ff1a6f9-43
0.225

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O=C(N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O)c1cccnc1

MAR-TRE-e86a56b5-35
0.225

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O=C(O)[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(=O)Nc1cccnc1

MAR-TRE-9c797165-80
0.224

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N#Cc1coc(NC(=O)Nc2cccnc2)n1

DAR-DIA-842b4336-6
0.224

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CC(C)(C)NC(=O)C(Nc1ccc(CCC#N)cc1)c1cccnc1

MAT-POS-3d050446-1
0.224

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCN(C)C)c1cccnc1

LON-WEI-adc59df6-29
0.222

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O=C(NCC1CCCCC1)c1cccnc1

SAN-PRS-52b81272-1
0.222

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O=C1c2ccc(Br)cc2C(=O)N1c1cccnc1

MAR-TRE-04c86cea-13
0.222

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

NIM-UNI-36e12f95-5
0.222

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C#Cc1cccc(NC(=O)CC(=O)Nc2cccnc2)c1

MAR-TRE-2fd8122f-57
0.221

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N#Cc1cccc(NC(=O)Cc2cccnc2)c1

DAR-DIA-23aa0b97-4
0.221

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O=C(CCl)Nc1nc(=O)n(Cc2ccccc2Cl)cc1-c1cccnc1

NIM-UNI-7ba87d62-3
0.220

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Cc1ccc2c(-c3cccnc3)c(-c3ccc(F)cc3)nn2n1

ALV-UNI-7ff1a6f9-5
0.220

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Cc1nn2c(-c3cccnc3)ccnc2c1-c1ccc(F)cc1

MAT-POS-b5746674-121
0.220

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CCNC1CCC(C#N)CC1CC(=O)Nc1cccnc1

SAD-SAT-cefd50cc-6
0.218

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O=c1c(-c2cccnc2)cc2cc(F)c(Cl)cc2n1-c1ccccc1

RAI-NOV-c18e0037-5
0.218

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N#Cc1cnc(CC(=O)Nc2cccnc2)o1

DAR-DIA-842b4336-15
0.218

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

WIL-UNI-5578df48-15
0.218

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O=C(CCl)N1CCC(c2nc(-c3cccnc3)nc3ccccc23)CC1

WAR-XCH-b0339bbe-19
0.217

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O=C(Nc1cccnc1)Nc1cccc(C2C=CC(=O)O2)c1

WIL-UNI-5578df48-20
0.217

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Cc1ccn2c(-c3cccnc3)c(-c3ccc(F)cc3)nc2n1

ALV-UNI-7ff1a6f9-38
0.217

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CN(C)Cc1cc(-c2ccccc2)n(S(=O)(=O)c2cccnc2)c1

ANT-OPE-a517596a-1
0.217

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O=C(Nc1cccnc1)[C@@H](O)C1CCCCC1

MED-UNK-e6e8ef8a-7
0.216

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

CHR-SOS-363cfb78-1
0.216

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C[C@H](C(=O)Nc1cccnc1)C1CCCCC1

MED-UNK-e6e8ef8a-1
0.216

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CN1CCCC1c1cccnc1

KTA-UNK-dac325de-1
0.215

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O=C(NCCc1ccccc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-8
0.215

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O=C(Nc1cn[nH]c1)Nc1cccc(-c2cccnc2)c1

CAS-DEP-167c18e3-4
0.215

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

MAR-TRE-2fd8122f-68
0.214

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CC(NC(=O)c1cncnc1)c1nc(-c2cccnc2)cs1

MAR-TRE-a9136c7b-82
0.214

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CC1)c1cccnc1

LON-WEI-adc59df6-44
0.213

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O=C1OC(c2cccnc2)=N/C1=C/c1ccc(N2CCOCC2)s1

DAR-DIA-8b715a25-19
0.213

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

ANN-UNI-26382800-4
0.213

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

JOR-UNI-61e7b1d5-2
0.213

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

WAR-XCH-eb7b662f-1
0.213

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

DAR-DIA-23aa0b97-5
0.213

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CN(C)CCNC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1

ALP-POS-02c6a514-54
0.213

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

WIL-UNI-5578df48-19
0.212

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Cc1cc(=O)oc2cc(Oc3nc(-c4cccnc4)nc4ccccc34)ccc12

BRU-UNI-248b30bc-31
0.212

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3cccnc3)s2)CC1

NIM-UNI-05f93fcc-6
0.212

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CCn1cc(-c2cccc(Cl)c2)c(=O)n(-c2cccnc2)c1=O

PET-UNK-94460c07-6
0.212

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N#Cc1cccnc1NCc1cccnc1

MAR-TRE-0fda4e82-32
0.211

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O=C1CC(C(=O)Nc2cccnc2)CC(=O)N1

MAR-TRE-2fd8122f-27
0.211

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O=C1N(c2ccccc2)CCCN1c1cccnc1

DAR-DIA-fc970077-6
0.211

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O=C1N(c2ccccc2)CCCCN1c1cccnc1

DAR-DIA-fc970077-10
0.211

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N#Cc1c[nH]nc1Cc1cccnc1

STE-UNK-dfade101-1
0.211

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CCc1ccc(CN(Cc2cccnc2)C(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-27
0.211

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

LON-WEI-adc59df6-78
0.211

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O=C(C[S+]([O-])CC(=O)Nc1cccnc1)Nc1ccc(Cl)cc1

MAR-TRE-7f7bb9f0-74
0.211

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CC(C)c1ccc(C(N)=O)cc1NC(=O)Nc1cccnc1

IAN-BAS-df1706d7-1
0.210

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N#Cc1ccc(C(=O)CCl)c2c1[nH]c(=O)n2-c1cccnc1

NIM-UNI-0ea3b7bf-3
0.209

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O=c1n(-c2ccccc2)ccn1-c1cccnc1

DAR-DIA-fc970077-3
0.209

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCC1)c1cccnc1

LON-WEI-adc59df6-14
0.209

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

LON-WEI-adc59df6-82
0.209

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O=C(CCl)Nc1nc(=O)n(Cc2cccc(Cl)c2)cc1-c1cccnc1

MED-COV-4280ac29-3
0.209

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Cc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3cccnc3)C2=O)cc1C

JAG-UCB-1d922829-1
0.209

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N#CNC(=O)N(c1ccccc1)C(C(=O)NCC(=O)c1cccnc1)c1cccnc1

PRA-FNM-52fd7fdf-1
0.209

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CC(=O)CCN(C(=O)N(C)c1cccnc1)c1cccnc1

EMI-TUK-b780fc43-2
0.208

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CN(C)CCNC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1

ALP-POS-88a7a97e-22
0.208

View
O=C1CN(c2ccccc2)CCCN1c1cccnc1

DAR-DIA-fc970077-11
0.208

View
N#Cc1ccc(CC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-14
0.208

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O=C1C(c2ccccc2)C=CCN1c1cccnc1

DAR-DIA-fc970077-12
0.208

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O=C(NCc1cccc(-c2cccnc2)c1)c1cncnc1

MAR-TRE-92684b97-81
0.207

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N#Cc1cc2c(nc1SCc1cccnc1)CCCCC2

MAR-TRE-14ce9fd6-42
0.207

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

LON-WEI-adc59df6-21
0.207

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Cc1cc(NCc2nc(C)cc(=O)[nH]2)nc(-c2cccnc2)n1

MAR-TRE-c8530538-44
0.207

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O=[N+]([O-])c1ccc(-n2nc(-c3cccnc3)cc2-c2ccc(F)cc2)c([N+](=O)[O-])c1

DRV-DNY-3e405af9-5
0.207

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

WIL-UNI-5578df48-33
0.207

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Cc1cc2ncn(-c3nc(-c4cccnc4)nc4ccccc34)c2cc1C

AUS-ARG-7cfdce8f-5
0.207

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Cc1ccccc1Cn1cc(-c2cccnc2)c(NC(=O)CCl)nc1=O

NIM-UNI-7ba87d62-2
0.207

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CC(=O)C(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-3
0.206

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C=CC(=O)N1CCN(Cc2cccnc2)CC1

SAD-SAT-b55127ae-4
0.205

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N#Cc1cncc(NC(=O)Cc2cccnc2)c1

DAR-DIA-23aa0b97-6
0.205

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

BEN-DND-61647d40-8
0.205

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 25 Jul 2020 14:19:17 +0000