Molecule Details

MAR-TRE-9c797165-35 View Submission
Cc1ncccc1NC(=O)[C@@H]1CNC[C@@H]1c1cnn(C)c1
Molecular Properties
SMILES:
Cc1ncccc1NC(=O)[C@@H]1CNC[C@@H]1c1cnn(C)c1
MW: 285.16
Fraction sp3: 0.4
HBA: 5
HBD: 2
Rotatable Bonds: 3
TPSA: 71.84
cLogP: 1.07
Covalent Warhead: ✗
Covalent Fragment: ✗

Cn1cc([C@H]2CNC[C@H]2C(=O)Nc2cccnc2)cn1

MAR-TRE-67513f76-20
0.575

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Cn1cc([C@H]2CNC[C@H]2C(=O)NCC(=O)Nc2cccnc2)cn1

MAR-TRE-7f7bb9f0-12
0.494

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CN1CCN(C(=O)[C@@H]2CNC[C@@H]2c2cnn(C)c2)c2cccnc21

MAR-TRE-9c797165-11
0.470

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Cn1cc([C@H]2CNC[C@H]2C(=O)NCCC(=O)Nc2cccnc2)cn1

MAR-TRE-7f7bb9f0-15
0.465

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Cn1cc(C2CNCC2C(=O)NC(=O)c2cncnc2)cn1

MAR-TRE-c317dd82-54
0.455

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Cn1cc(C2CNCCC2C(=O)NC(=O)c2cncnc2)cn1

MAR-TRE-e82e6c98-59
0.356

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Cc1ncccc1NC(=O)Nc1ccc(F)cc1

CAS-DEP-751a2458-6
0.346

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Cc1ncccc1NC(=O)C(C)NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-6
0.345

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O=C(NC(=O)C1CNCC1c1ccccc1)c1cncnc1

MAR-TRE-92684b97-38
0.337

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Cc1ncccc1NC(=O)C[C@]1(C(=O)Nc2cccnc2C)CCNC1

MAR-TRE-7f7bb9f0-95
0.337

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Cn1ccnc1C1CNCC1C(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-61
0.326

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Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-14
0.313

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Cc1ncccc1NC(=O)c1csc(CCN)n1

MAR-TRE-67513f76-66
0.310

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Cn1nccc1C1CNCC1C(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-64
0.300

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Cn1ccc(C2CNCC2C(=O)NC(=O)c2cncnc2)n1

MAR-TRE-c317dd82-72
0.297

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C=CC(=O)Nc1c(Cl)cccc1CC(=O)Nc1cccnc1C

AGN-NEW-cce853d0-2
0.287

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Cc1c(C2CNCC2C(=O)NC(=O)c2cncnc2)cnn1C

MAR-TRE-c317dd82-15
0.286

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Cn1cncc1C1CNCC1C(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-57
0.281

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Cn1cc(C2CNCC2C(=O)NC(=O)c2cncnc2)c(=O)n(C)c1=O

MAR-TRE-be9ff7d2-87
0.278

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O=C(Nc1cccnc1-n1cncn1)[C@@H]1CNCCO1

MAR-TRE-7f7bb9f0-69
0.271

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CN[C@@H](C(=O)NCC(=O)Nc1cccnc1)c1cnn(C)c1

MAR-TRE-67513f76-92
0.266

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O=C(CC[C@H]1CCNC1)Nc1cccnc1-n1cccn1

MAR-TRE-3e4e6814-81
0.263

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Cn1cc(C2CN(C(=O)c3cscn3)CC2NC2CCNC2=O)cn1

KUS-THE-322b9b63-3
0.263

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Cn1cc(NC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-2
0.259

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Cc1ccncc1NC(=O)[C@@H]1CNC(=O)O1

MAT-POS-590ac91e-12
0.259

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Cn1cc(NC(=O)Cc2cc3cccnc3[nH]2)cn1

DAR-DIA-842b4336-23
0.258

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O=C(CC1CCCCC1)Nc1cccnc1F

SID-ELM-8b394441-2
0.256

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C[C@H]1C[C@H](C(=O)Nc2cccnc2-n2cncn2)CCN1

MAR-TRE-9c797165-59
0.255

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Cc1ccncc1NC(=O)[C@@H]1CC(=O)N(C)[C@@H]1c1cccc(Cl)c1

MAR-TRE-4b834d9a-26
0.255

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C#Cc1cccc(CN(C(=O)Nc2cccnc2C)c2nccc(C(C)C)n2)n1

AGN-NEW-817c14da-4
0.255

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CCO[C@@H]1C[C@H]1C(=O)Nc1cnccc1C

MAT-POS-590ac91e-8
0.253

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O=C(CC[C@H]1CCNC1)Nc1cccnc1-n1cncn1

MAR-TRE-74c6519b-95
0.253

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CC(C)[C@@H](N)C(=O)NCC(=O)Nc1cccnc1-n1cccn1

MAR-TRE-67513f76-30
0.250

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CN[C@@H](C(=O)NCCC(=O)Nc1cccnc1)c1cnn(C)c1

MAR-TRE-9c797165-57
0.250

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COCCn1cc(C2OCCC2C(=O)Nc2cccnc2)cn1

MAR-TRE-2fd8122f-12
0.250

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CN1CCN(CCC(=O)Nc2cccnc2CNC(=O)NC2CC2)CC1

SIM-DEM-2843056b-3
0.248

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Cc1ccc(C(=O)Nc2c(-c3cnn(C)c3)nc3ccccn23)cn1

WIL-UNI-d4749f31-24
0.248

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NC[C@H]1CC[C@@H](C(=O)Nc2cccnc2-n2cccn2)O1

MAR-TRE-67513f76-37
0.247

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Cn1cc(CC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-11
0.247

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Cc1ccncc1NC(=O)[C@@H]1C[C@H]1CF

ERI-UCB-5b47150d-6
0.247

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C#Cc1cc(F)cc(CN(C(=O)Nc2cccnc2C)c2nccc(C(C)C)n2)n1

AGN-NEW-817c14da-5
0.245

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O=C(Nc1cccc2cnccc12)C1CC1c1ccccc1

UNK-UNK-2ede4078-32
0.245

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CN1CCN(CCC(=O)Nc2cccnc2CNC(=O)NCC2CC2)CC1

SIM-DEM-2843056b-7
0.243

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CN1C(=O)C[C@@H](C(=O)Nc2cccnc2)[C@@H]1c1ccccc1

MAR-TRE-74c6519b-51
0.242

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CN[C@@H](C(=O)Nc1cc(Br)cnc1O)c1cnn(C)c1

MAR-TRE-7f7bb9f0-44
0.242

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CN1CCN(CCC(=O)Nc2cccnc2CNC(=O)NC2CCCC2)CC1

SIM-DEM-2843056b-6
0.240

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CN1CCC(OCC(=O)Nc2cccnc2CNC(=O)NC2CC2)CC1

SIM-DEM-2843056b-5
0.240

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Cn1ccnc1[C@H]1CNCCN1CCC(=O)Nc1cccnc1

MAR-TRE-7f7bb9f0-30
0.240

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Cc1cccnc1NC(=O)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-21
0.239

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O=C(CCN1C(=O)c2ccccc2C1=O)Nc1cccnc1NC1CCCC1

MAR-TRE-04c86cea-68
0.238

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Cc1cccnc1NC(=O)C1CC2CC1CN2C(=O)CCl

MAK-UNK-90d0606b-9
0.237

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CC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)Nc1cccnc1Cl)C2=O

MAR-TRE-f6f5f473-30
0.235

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COc1ncccc1NC(=O)C(=O)NCc1ccco1

MAR-TRE-67513f76-100
0.234

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O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccnc1-n1cccn1

MAR-TRE-3e4e6814-55
0.234

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O=C(CCN1C(=O)c2ccccc2C1=O)Nc1cccnc1NC1CCCCC1

MAR-TRE-f6f5f473-35
0.233

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CNC[C@@H](C)C(=O)Nc1cccnc1-n1cccn1

MAR-TRE-9c797165-39
0.231

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COCCN1CCOC(CNC(=O)c2cncnc2)C1c1cnn(C)c1

MAR-TRE-be9ff7d2-33
0.231

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Cc1ccncc1NC(=O)CC1CCCNC1

EDG-MED-0da5ad92-9
0.231

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Cc1cc2c(cc1C)[C@H](C(=O)Nc1cncnc1-n1cccn1)CO2

JAG-UCB-a3ef7265-24
0.231

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O=C(CC[C@@H]1CCCN1)Nc1cccnc1-n1cncn1

MAR-TRE-7f7bb9f0-96
0.230

View
COCCN1C(=O)CC(CNC(=O)c2cncnc2)C1c1cnn(C)c1

MAR-TRE-e82e6c98-49
0.230

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Cn1cc(-c2nn(C)cc2NC(=O)c2ccn3nccc3n2)cn1

WIL-UNI-2a57d06c-22
0.230

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Cc1ccncc1NC(=O)C1CCC12CCC2

MAT-POS-590ac91e-22
0.230

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CCn1cc(S(=O)(=O)Nc2cccnc2-n2cccn2)nc1C

TAT-ENA-80bfd3e5-21
0.229

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CN1CCC(NC(=O)Cc2c[nH]c3ncccc23)CC1

NIC-BIO-25446079-3
0.229

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O=C(Nc1ccccc1)Nc1cccnc1F

SID-ELM-8b394441-1
0.229

View
O=C(Nc1cccnc1-n1cccn1)c1ccn([C@H]2CCCNC2)n1

MAR-TRE-7f7bb9f0-59
0.229

View
O=C(CCN1CCOCC1)Nc1cccnc1CNC(=O)NC1CC1

SIM-DEM-2843056b-1
0.229

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CCCN1C(=O)[C@@H](CC(=O)NCCN(C)C)Sc2ncccc21

MAR-TRE-67513f76-34
0.228

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O=C(CC1CCCCC1)Nc1cccnc1Cl

SID-ELM-8b394441-4
0.227

View
Cn1cc(NC(=O)NCc2ccccn2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-49
0.227

View
Cn1cc(C(=O)N2C[C@@H](c3ccccc3)[C@@H]3CCCC[C@H]32)cn1

RAI-NOV-2f6a9876-4
0.227

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Cn1cc(NC(=O)NCc2ccccn2)c2ccccc2c1=O

LON-WEI-4d77710c-49
0.227

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Cc1ccncc1NC(=O)CNC(=O)c1ccc2nc[nH]c2c1

GAB-REV-70cc3ca5-5
0.225

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Cn1cc(C2C(CNC(=O)c3cncnc3)CC(=O)N2C(C)(C)C)cn1

MAR-TRE-be9ff7d2-77
0.224

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O=C(NCc1cccnc1)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-5
0.224

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Cc1ccncc1NC(=O)C1SCN(CS(C)(=O)=O)C1=O

MAK-UNK-372b0df5-1
0.224

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Cc1cc2nc(SCC(=O)Nc3cccnc3Cl)n(C)c(=O)c2[nH]1

MAR-TRE-7f7bb9f0-23
0.224

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CCCCN1C(=O)CC(C(=O)Nc2cccnc2)C1c1ccc(OC)cc1

MAR-TRE-2fd8122f-75
0.224

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COC[C@@H](N)C(=O)Nc1cccnc1-n1cccn1

MAR-TRE-9c797165-17
0.223

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O=C(CC[C@H]1CCNC1)NCC(=O)Nc1cccnc1

MAR-TRE-3e4e6814-67
0.223

View
Cc1ccncc1NC(=O)Nc1cnn(C2(C)CC2)c1

DAR-DIA-0cde14eb-65
0.223

View
CC(=O)N1CCC(NC(=O)Nc2cnccc2C)CC1

NAU-LAT-3f5f3993-2
0.222

View
C[C@H]1C[C@@H](C)CN(CCCNC(=O)CN2C(=O)CSc3ncccc32)C1

MAR-TRE-74c6519b-93
0.222

View
O=C(Cc1ccccc1)Nc1cccnc1CNC(=O)NC1CC1

SIM-DEM-1d7050d3-1
0.222

View
CCn1cc(CC(=O)Nc2cccnc2F)c2ccccc21

BAR-COM-0f94fc3d-57
0.222

View
Cn1ccnc1-c1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-8
0.222

View
COc1ccc(C2C(C(=O)Nc3cccnc3)CC(=O)N2C)cc1

MAR-TRE-2fd8122f-50
0.222

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Cc1cc2c(=O)n(CC(=O)NC3CCCC3)c3cccnc3n2n1

MAR-TRE-74c6519b-3
0.221

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Cc1ccncc1NC(=O)C1(n2cccn2)CCNCC1

MAR-TRE-67513f76-79
0.221

View
Cn1cc(C(NC(=O)c2cncnc2)c2cccnc2)cn1

MAR-TRE-a9136c7b-77
0.221

View
Cc1ccncc1NC(=O)C1CC(C2CC2)C1

MAT-POS-590ac91e-18
0.221

View
Cc1ccncc1NC(=O)[C@@H]1[C@H]2CCCC[C@H]21

MAT-POS-590ac91e-19
0.221

View
Cn1ccnc1C1CNCCN1C(=O)Cc1c[nH]c2ncccc12

MAR-TRE-3159af1a-2
0.220

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COCCn1cc(CC(=O)NC2CCCC2)c2cccnc21

MAR-TRE-3159af1a-73
0.220

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CNS(=O)(=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-38
0.220

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O=C(CC1C[C@@H]2CC[C@@H](C1)N2)Nc1cccnc1-n1cncn1

MAR-TRE-3e4e6814-53
0.220

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

DAR-DIA-bd041b9b-26
0.220

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O=C(CC1CCCCC1)Nc1cccnc1S(=O)(=O)NCCc1ccccc1

MAK-UNK-b2c98f02-1
0.219

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CCC(O)(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

BAR-COM-0f94fc3d-38
0.219

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sun, 28 Jun 2020 16:12:13 +0000