Molecule Details

MAR-TRE-85681e92-96 View Submission
Cn1c(=O)c2c(ncn2C)n(-c2cncnc2)c1=O
Molecular Properties
SMILES:
Cn1c(=O)c2c(ncn2C)n(-c2cncnc2)c1=O
MW: 258.09
Fraction sp3: 0.18
HBA: 8
HBD: 0
Rotatable Bonds: 1
TPSA: 87.6
cLogP: -0.79
Covalent Warhead: ✗
Covalent Fragment: ✗

Filter82_pyridinium

CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O

MAR-TRE-ebcc4ad6-41
0.319

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O=c1[nH]c2[nH]cnc2c(=O)n1-c1cncnc1

MAR-TRE-85681e92-30
0.286

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CN1CC(=O)N(c2cncnc2)C1=O

MAR-TRE-85681e92-72
0.274

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Cn1c(=O)c2c(ncn2CCO)n(C)c1=O

MAR-TRE-fffca54f-83
0.273

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Cc1cn(C2OC(CO)C(O)C2O)c(=O)n(-c2cncnc2)c1=O

MAR-TRE-85681e92-6
0.272

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CC1(C)OC(=O)N(c2cncnc2)C1=O

MAR-TRE-85681e92-43
0.266

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Cc1cn(C2CC(O)C(CO)O2)c(=O)n(-c2cncnc2)c1=O

MAR-TRE-85681e92-15
0.265

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Cc1cn(C2CC(O)C(C)O2)c(=O)n(-c2cncnc2)c1=O

MAR-TRE-85681e92-28
0.263

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C[C@H](O)Cn1cnc2c1c(=O)n(C)c(=O)n2C

MAR-TRE-fffca54f-62
0.261

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Cc1cn(C2CC(F)C(CO)O2)c(=O)n(-c2cncnc2)c1=O

MAR-TRE-85681e92-11
0.259

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O=c1c(F)cn(C2CCCO2)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-48
0.256

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

MAR-TRE-be9ff7d2-13
0.256

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Cc1cn(C2CCC(CO)O2)c(=O)n(-c2cncnc2)c1=O

MAR-TRE-85681e92-23
0.256

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O=c1c(Br)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-2
0.253

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O=c1c(I)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-3
0.253

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O=c1c(I)cn(C2CC(O)C(CO)O2)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-7
0.253

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O=c1c(F)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-8
0.253

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Cn1c(=O)c2c(ncn2CC(=O)Nc2cccnc2)n(C)c1=O

MAR-TRE-9c797165-60
0.250

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O=c1c(Br)cn(C2CC(O)C(CO)O2)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-4
0.250

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O=c1c(Cl)cn(C2CC(O)C(CO)O2)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-5
0.250

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O=c1c(F)cn(C2CC(O)C(CO)O2)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-9
0.250

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Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O

KEI-TRE-fa9ada3e-4
0.247

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Cn1c(=O)c2c(ncn2C[C@H](O)CO)n(C)c1=O

MAR-TRE-fffca54f-49
0.247

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

MAR-TRE-6c5ef77a-41
0.247

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O=C1C2CC=CCC2C(=O)N1c1cncnc1

MAR-TRE-85681e92-62
0.246

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O=C1NC(=O)N(c2cncnc2)C1=O

MAR-TRE-85681e92-87
0.246

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CC1C(=O)N(c2cncnc2)C(=O)C1(C)C

MAR-TRE-85681e92-82
0.242

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O=c1c2cc(F)c(Cl)cc2n(-c2ccccc2)c(=O)n1-c1cncnc1

MAK-UNK-9e4a73aa-15
0.241

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Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O

MAR-TRE-fffca54f-33
0.240

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O=c1c(Br)cn(C2CCC(CO)O2)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-13
0.238

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O=c1c(I)cn(C2CCC(CO)O2)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-18
0.238

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O=c1c(F)cn(C2CCC(CO)O2)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-19
0.238

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O=c1n(C2OC(CO)C(O)C2O)ccc(=S)n1-c1cncnc1

MAR-TRE-85681e92-21
0.238

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Cn1c(=O)c2c(ncn2CCCC(=O)Nc2cccnc2)n(C)c1=O

MAR-TRE-2fd8122f-62
0.233

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O=C1c2ccncc2C(=O)N1c1cncnc1

MAR-TRE-85681e92-27
0.232

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CC(O)C(O)c1cn(-c2cncnc2)c2nc(N)nc(=O)c-2n1

MAR-TRE-85681e92-25
0.226

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O=C1c2ccccc2S(=O)(=O)N1c1cncnc1

MAR-TRE-85681e92-63
0.222

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CC(=O)N(CC(=O)O)c1cncnc1

MAR-TRE-85681e92-77
0.219

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CC(O)C(Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-92
0.215

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CC(C(=O)Nc1ncnc2[nH]cnc12)n1cnc2c1c(=O)n(C)c(=O)n2C

COM-UCB-1ef4e90e-17
0.215

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Cn1ccn2ncc(CNC(=O)c3cncnc3)c2c1=O

MAR-TRE-e82e6c98-60
0.214

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O=C1NC(=S)NC(=O)C1CCCCCC1C(=O)NC(=S)N(c2cncnc2)C1=O

MAR-TRE-85681e92-26
0.214

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COC(=O)C1CCC(=O)N1c1cncnc1

MAR-TRE-85681e92-58
0.213

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CCC1(c2ccc(O)cc2)C(=O)NC(=O)N(c2cncnc2)C1=O

MAR-TRE-85681e92-99
0.212

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Cn1nc(Br)c2c(NCCNC(=O)c3cncnc3)ncnc21

MAR-TRE-e82e6c98-92
0.211

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Cn1ccn2c(CNC(=O)c3cncnc3)nnc2c1=O

MAR-TRE-e82e6c98-64
0.209

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

MAR-TRE-be9ff7d2-87
0.207

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CC(NC(=O)c1cncnc1)C(=O)N1CCOCC1

MAR-TRE-c317dd82-96
0.205

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

MAR-TRE-be9ff7d2-6
0.205

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

PET-UNK-94460c07-5
0.202

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

NIM-UNI-36e12f95-5
0.200

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Cn1c(=O)c2c(nc(SCC#N)n2C)n(C)c1=O

MAR-TRE-6c5ef77a-30
0.200

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CCC1(c2ccc(C)cc2)C(=O)NC(=O)N(c2cncnc2)C1=O

MAR-TRE-85681e92-94
0.200

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CN1CCn2c(CNC(=O)c3cncnc3)nnc2C1=O

MAR-TRE-be9ff7d2-92
0.195

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O=C(O)C1CC(O)CN1c1cncnc1

MAR-TRE-85681e92-86
0.194

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.194

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Cc1c(C)n(-c2ccccc2)c(=O)n(-c2cccnc2)c1=O

RAI-NOV-c18e0037-7
0.192

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CSCCC(C(=O)O)N(C(C)=O)c1cncnc1

MAR-TRE-85681e92-41
0.189

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

NIM-UNI-0ea3b7bf-3
0.189

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Cn1cncc1C1CNCC1C(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-57
0.188

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CN1C(=O)c2ccc(S(=O)(=O)NC(=O)c3cncnc3)cc2C1=O

MAR-TRE-66ac689e-6
0.188

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CC(=O)c1ccc(Br)c2[nH]c(=O)n(-c3cccnc3)c12

NIM-UNI-36e12f95-3
0.188

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Cn1c(=O)c2cc(NC(=O)C3(N)CC3)cnc2n(C)c1=O

MAR-TRE-7f7bb9f0-66
0.188

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Cc1nn(C)c(C)c1C(=O)C(=O)Nc1cnc2c(c1)c(=O)n(C)c(=O)n2C

MAR-TRE-67513f76-33
0.187

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Cn1ccnc1C(NC(=O)c1cncnc1)c1ccc(F)cc1F

MAR-TRE-a9136c7b-52
0.187

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CN1CC(NC(=O)c2cncnc2)C(c2cn(C)cn2)C1

MAR-TRE-e82e6c98-28
0.186

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Cc1nc(-c2c(C#N)n(-c3cccnc3)c(=O)n2-c2cccc(F)c2)co1

STE-UNK-28609fce-1
0.186

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Cn1c(=O)c2cc(NC(=O)CN)cnc2n(C)c1=O

MAR-TRE-7f7bb9f0-43
0.185

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CN1C(=O)COC(CNC(=O)c2cncnc2)C1c1cncn1C

MAR-TRE-e82e6c98-37
0.185

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Cn1cc(C(NC(=O)c2cncnc2)c2ncon2)cn1

MAR-TRE-e82e6c98-31
0.184

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Cn1c(=O)n(C)c2cc(S(=O)(=O)NC(=O)c3cncnc3)ccc21

MAR-TRE-a9136c7b-61
0.184

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CN1CCN(C(O)Cc2cncnc2)CC1

AND-WAB-bfd3647f-2
0.183

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O=c1n(-c2ccccc2)ccn1-c1cccnc1

DAR-DIA-fc970077-3
0.183

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O=C1NC(=O)C(c2ccccc2)(c2ccc(O)cc2)N1c1cncnc1

MAR-TRE-85681e92-36
0.183

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O=C(CCl)CC1CNC(=O)N1c1cccnc1

NIM-UNI-0ea3b7bf-5
0.183

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COC(=O)Cn1cnc(NC(=O)c2cncnc2)n1

MAR-TRE-be9ff7d2-83
0.183

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Cc1c(Cl)c(F)cc2c(=O)n(-c3cccnc3)c(=O)n(-c3ccccc3)c12

MAK-UNK-9e4a73aa-36
0.183

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Cn1c(=O)c(=O)n(CC(=O)O)c2cccnc21

MAR-TRE-9c797165-18
0.182

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C[C@H](N)CCC(=O)Nc1cnc2c(c1)c(=O)n(C)c(=O)n2C

MAR-TRE-67513f76-43
0.182

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N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.182

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CC(C(C#N)C(N)=O)C(C#N)C(=O)Nc1cncnc1

MAR-TRE-85681e92-52
0.182

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CN1CCn2ncc(CNC(=O)c3cncnc3)c2C1=O

MAR-TRE-e82e6c98-5
0.182

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O=C(NS(=O)(=O)c1cnc2n1CCNC2)c1cncnc1

MAR-TRE-e82e6c98-98
0.182

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Cn1cncc1C1NC(=O)N(c2cc(F)cc(N3CCOCC3)c2)C1=O

BAR-COM-0f94fc3d-2
0.181

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CCN1CCOC(CNC(=O)c2cncnc2)C1c1cncn1C

MAR-TRE-e82e6c98-3
0.181

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O=c1ccn(-c2cccc(Cl)c2)c(=O)n1-c1cccnc1

PET-UNK-4dc48bbe-5
0.181

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CC(C)NCc1ccccc1NC(=O)c1cncnc1

MAR-TRE-799db12b-74
0.181

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CCOC(=O)CN(C(C)=O)c1cncnc1

MAR-TRE-85681e92-55
0.181

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Cn1c(=O)n([C@H]2CCCN(C(=O)c3cc[nH]n3)C2)c2ncccc21

MAR-TRE-67513f76-77
0.180

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CC1OC(n2c(NC3CCCCC3)ccnc2=O)C(Nc2cncnc2)C1O

MAK-UNK-f2409524-12
0.180

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O=c1nc(Nc2cncnc2)ncn1C1OC(CO)C(O)C1O

MAR-TRE-85681e92-14
0.180

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COc1ccc(C(NC(=O)c2cncnc2)c2nccn2C)cc1

MAR-TRE-799db12b-28
0.180

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Cn1c(=O)c(=O)n(CC(=O)O)c2ncccc21

MAR-TRE-7f7bb9f0-87
0.179

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Cn1c(=O)c2cc(NC(=O)CCN)cnc2n(C)c1=O

MAR-TRE-67513f76-67
0.179

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O=c1c2cc(F)c(Cl)nc2n(-c2ccccc2)c(=O)n1-c1cccnc1

MAK-UNK-9e4a73aa-21
0.178

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N#Cc1ccc(CN2CCN(c3cncnc3)C2=O)c(Cl)c1

JUL-TUD-06b2044f-91
0.178

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Cc1nn2cc(Br)cnc2c1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-84
0.178

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O=C(O)CN(CC(=O)O)c1cncnc1

MAR-TRE-85681e92-81
0.177

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Cn1nccc1C(NC(=O)c1cncnc1)C(=O)O

MAR-TRE-e82e6c98-30
0.177

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CC(C)(C)n1ncc2c(=O)n(CCC(=O)Nc3cccnc3)cnc21

MAR-TRE-9c797165-87
0.177

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Wed, 24 Jun 2020 12:31:31 +0000