Molecule Details

MAR-TRE-a3327163-73 View Submission
N#Cc1cccnc1NCc1ccncc1
Molecular Properties
SMILES:
N#Cc1cccnc1NCc1ccncc1
MW: 210.09
Fraction sp3: 0.08
HBA: 4
HBD: 1
Rotatable Bonds: 3
TPSA: 61.6
cLogP: 1.96
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-4170910244
MolPort: MolPort-002-989-948

N#Cc1cccnc1NCc1cccnc1

MAR-TRE-0fda4e82-32
0.654

View
N#Cc1cccnc1NCc1ccc2c(c1)OCO2

MAR-TRE-0fda4e82-9
0.493

View
N#Cc1cccnc1NS(=O)(=O)Cc1ccccc1

NAU-LAT-445f63e5-4
0.373

View
N#Cc1cccnc1SCC(=O)Nc1ccccc1

MAR-TRE-1c920f6f-42
0.280

View
N#Cc1cccnc1SCC(=O)Nc1ccccc1O

MAR-TRE-1c920f6f-3
0.273

View
Cc1ccc(NC(=O)CSc2ncccc2C#N)cc1C

MAR-TRE-14ce9fd6-27
0.272

View
CC1(C)Cc2nc(NCc3cccnc3)c(C#N)cc2CO1

MAR-TRE-a3327163-55
0.271

View
CS(=O)(=O)Nc1ccc(Oc2ncccc2C#N)cc1

IND-SYN-64980207-1
0.270

View
CS(=O)(=O)Nc1ccc(Oc2ncccc2C#N)cc1

IND-SYN-6c8299e8-11
0.270

View
N#Cc1c[nH]nc1Cc1cccnc1

STE-UNK-dfade101-1
0.265

View
N#Cc1ccccc1NC(=O)Cc1cccnc1

ANT-DIA-3c79be55-2
0.264

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

MAR-TRE-14ce9fd6-37
0.262

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

MAR-TRE-14ce9fd6-43
0.259

View
N#Cc1cccnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1

MAR-TRE-6c5ef77a-46
0.259

View
N#Cc1cccnc1SCC(=O)Nc1ccc(Br)cc1

MAR-TRE-1c920f6f-47
0.256

View
N#Cc1cccnc1SCC(=O)Nc1cccc(F)c1

MAR-TRE-0fda4e82-47
0.256

View
N#Cc1cccnc1SCC(=O)Nc1cccc(Br)c1

MAR-TRE-1c920f6f-44
0.256

View
O=S(=O)(NCCc1ccncc1)c1ccccc1F

IND-SYN-8bc6954a-2
0.254

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

MAR-TRE-a9136c7b-43
0.253

View
N#Cc1cccnc1SCC(=O)NC1CCCCC1

MAR-TRE-14ce9fd6-1
0.253

View
N#Cc1cccnc1SCC(=O)Nc1nccs1

MAR-TRE-a3327163-15
0.253

View
N#Cc1cccnc1SCC(=O)Nc1ccc(F)cc1

MAR-TRE-6c5ef77a-66
0.253

View
Cc1ccc(NC(=O)CSc2ncccc2C#N)cc1Cl

MAR-TRE-1c920f6f-26
0.250

View
N#Cc1cccnc1SCC(=O)Nc1ccc(Br)c(Cl)c1

MAR-TRE-0fda4e82-29
0.247

View
Cc1ccc(NC(=O)CSc2ncccc2C#N)cc1F

MAR-TRE-1c920f6f-30
0.247

View
Cc1cc(Cl)ccc1NC(=O)CSc1ncccc1C#N

MAR-TRE-6c5ef77a-96
0.247

View
N#Cc1cccnc1SCC(=O)Nc1ccc(F)c(Cl)c1

MAR-TRE-6c5ef77a-51
0.247

View
N#Cc1cccnc1SCC(=O)Nc1ccccc1F

MAR-TRE-1c920f6f-74
0.247

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

MAR-TRE-6c5ef77a-26
0.247

View
O=C(CNC(=O)c1cncnc1)NCc1ccncc1

MAR-TRE-e82e6c98-54
0.247

View
N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.245

View
N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.245

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

MAK-UNK-30aad1f1-7
0.244

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

MAR-TRE-6c5ef77a-20
0.244

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

MAR-TRE-6c5ef77a-67
0.244

View
COC(=O)c1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-0fda4e82-76
0.241

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

MAR-TRE-6c5ef77a-14
0.241

View
N#Cc1cc2c(nc1SCc1ccncc1)CCC2

MAR-TRE-14ce9fd6-18
0.241

View
N#Cc1ccccc1OCCCCSc1ncccn1

MAR-TRE-14ce9fd6-3
0.240

View
C=CC(=O)Nc1cnccc1C#N

MAK-UNK-6ca90168-28
0.239

View
Cc1c(Cl)cccc1NC(=O)CSc1ncccc1C#N

MAR-TRE-0fda4e82-89
0.238

View
CCOc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-64
0.238

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

MAR-TRE-6c5ef77a-33
0.238

View
Cc1cc(C(=O)CSc2ncccc2C#N)c(C)n1C

MAR-TRE-6c5ef77a-93
0.237

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCc1ccncc1)c1cccnc1

LON-WEI-adc59df6-36
0.237

View
Cc1c(F)cccc1NC(=O)CSc1ncccc1C#N

MAR-TRE-0fda4e82-90
0.235

View
N#Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-29
0.235

View
CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCc2ccncc2)c2cccnc2)cc1

ALP-POS-88a7a97e-8
0.235

View
N#Cc1ccc(CSc2nnc(-c3ccncc3)o2)cc1

MAR-TRE-1c920f6f-27
0.234

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

MAK-UNK-30aad1f1-6
0.233

View
N#Cc1ccccc1OCCCn1ccnc1

MAR-TRE-0fda4e82-99
0.233

View
N#Cc1cccnc1SCC(=O)Nc1ccc(Br)cc1F

MAR-TRE-1c920f6f-49
0.233

View
N#Cc1ccccc1CNC1(C#Cc2cccnc2)CCCCC1

WAR-XCH-b0339bbe-14
0.233

View
N#Cc1cccc(CSc2nnc(-c3ccncc3)o2)c1

MAR-TRE-1c920f6f-34
0.232

View
N#Cc1cc2c(nc1SCc1ccncc1)CCCCC2

MAR-TRE-14ce9fd6-12
0.232

View
CCOC(=O)c1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-0fda4e82-72
0.230

View
CCCOc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-58
0.230

View
N#Cc1ccccc1NC(=O)Cc1c[nH]c2ncccc12

ANT-DIA-3c79be55-1
0.229

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

MAR-TRE-2fd8122f-68
0.229

View
Cc1nc2ccc(NC(=O)CSc3ncccc3C#N)cc2[nH]1

MAR-TRE-6c5ef77a-55
0.228

View
Cc1ccc(CNc2ncccc2NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1

MAR-TRE-f6f5f473-27
0.228

View
Cc1ccc(-n2c(=O)n(CC(=O)NCc3ccncc3)c3cccnc32)cc1

MAR-TRE-74c6519b-39
0.228

View
O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCc1ccncc1

MAR-TRE-67513f76-11
0.228

View
CC1CCN(C(=O)CSc2ncccc2C#N)CC1

MAR-TRE-1c920f6f-10
0.228

View
N#Cc1ccc(CSc2ncccn2)cc1

MAR-TRE-14ce9fd6-29
0.227

View
N#Cc1ccccc1COC(=O)c1ccccn1

MAR-TRE-14ce9fd6-87
0.227

View
ClCc1ncc(NCc2cccnc2)[nH]1

MAR-TRE-87acfbcc-76
0.225

View
CCNc1ccc(C#N)c(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)n1

MAK-UNK-148caf23-3
0.224

View
N#Cc1ccccc1CNC1(C#Cc2ccccn2)CCCCC1

WAR-XCH-b0339bbe-13
0.224

View
O=C(Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21)NCc1ccccc1

MAR-TRE-4b834d9a-52
0.223

View
O=c1c2ncccc2n(Cc2ccccc2)c(=O)n1Cc1ccncc1

MAR-TRE-3e4e6814-99
0.222

View
N=C(Nc1cccnc1)Nc1csc(Cl)c1

ISA-SCH-8e98219b-4
0.222

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

DAR-DIA-23aa0b97-4
0.221

View
O=c1[nH]c2cccnc2c(=O)n1Cc1ccncc1

MAR-TRE-9c797165-93
0.221

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

BEN-DND-61647d40-8
0.221

View
O=C(CC(=O)Nc1ccncc1)Nc1ccccc1

GIA-UNK-3f36037a-7
0.219

View
ON(Cc1ccncc1)c1cncnc1

MAR-TRE-85681e92-79
0.219

View
O=C(NCc1ccncc1)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-97
0.218

View
O=C(Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21)Nc1ccccc1

MAR-TRE-4b834d9a-81
0.217

View
N#Cc1ccc(CNC(=O)Cc2c[nH]c3ncccc23)cc1

TRY-UNI-1fd04853-8
0.217

View
NC(=O)Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21

MAR-TRE-9c797165-19
0.217

View
CC(Sc1ncccc1C#N)C(=O)Nc1nccs1

MAR-TRE-6c5ef77a-40
0.217

View
Cc1ccc(CNC(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)cc1

MAR-TRE-3e4e6814-11
0.216

View
O=C(Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21)NCc1ccc(F)cc1

MAR-TRE-d0525fbf-1
0.216

View
O=c1c2ncccc2n(Cc2cccc(Cl)c2)c(=O)n1Cc1ccncc1

MAR-TRE-4b834d9a-80
0.216

View
Cc1ccccc1Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21

MAR-TRE-74c6519b-94
0.216

View
N#Cc1cccc(NC(=O)Cc2cncc3ncccc23)c1

DAR-DIA-23aa0b97-18
0.216

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

MAR-TRE-2fd8122f-69
0.215

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

MAK-UNK-51bb34f9-3
0.215

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

JOR-UNI-61e7b1d5-1
0.214

View
N#Cc1ccccc1OCCn1cncn1

MAR-TRE-0fda4e82-95
0.213

View
N#Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

MAK-UNK-6ca90168-23
0.212

View
N#Cc1cnc(O)c(NC(=O)Cc2cccnc2)c1

BEN-DND-61647d40-7
0.212

View
N#Cc1nccc(-c2ccncn2)n1

MAK-UNK-ed378e62-11
0.212

View
N#Cc1ccc(-c2ccncc2)nc1SCC(=O)NC1CC1

MAR-TRE-fd17a9b8-23
0.212

View
N#Cc1ccncc1NC(=O)c1ccc(NC(=O)Nc2cccnc2)cc1

MAK-UNK-10dfa458-31
0.212

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

MAR-TRE-a3327163-5
0.211

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

MAK-UNK-51bb34f9-2
0.211

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

JOR-UNI-61e7b1d5-4
0.210

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

ALP-POS-95b75b4d-9
0.210

View

Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 23 Jul 2020 20:50:32 +0000