Molecule Details

MAR-TRE-ebcc4ad6-4 View Submission
O=c1[nH]cnc2c1ncn2C1OC(CO)C(O)C1O
Molecular Properties
SMILES:
O=c1[nH]cnc2c1ncn2C1OC(CO)C(O)C1O
MW: 268.08
Fraction sp3: 0.5
HBA: 8
HBD: 4
Rotatable Bonds: 2
TPSA: 133.49
cLogP: -2.27
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-7128760083
MolPort: MolPort-002-319-945

O=c1[nH]cnc2c1ncn2C1OC(CO)C(O)C1O

MAR-TRE-ebcc4ad6-4
1.000

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O=C(O)c1cccc(C(=O)CC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O)[C@@H]2O)c1

JUR-SOU-0920801e-3
0.548

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O=c1[nH]cnc2c1ncn2[C@@H]1CC[C@H](CO)O1

MAR-TRE-fffca54f-48
0.500

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O=c1[nH]cnc2c1ncn2C1CCC(CO)O1

MAR-TRE-ebcc4ad6-13
0.500

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Nc1ncn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)n1

MAR-TRE-fffca54f-24
0.448

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Cn1ccn(-c2ncnc3c2ncn3C2OC(CO)C(O)C2O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-85
0.429

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Nc1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)n1

MAR-TRE-fffca54f-36
0.406

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NC(=O)c1ncn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c1O

MAR-TRE-fffca54f-22
0.406

View
Cn1ccn(-c2nc(Cl)nc3c2ncn3C2OC(CO)C(O)C2O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-77
0.402

View
O=c1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1

MAR-TRE-fffca54f-53
0.377

View
O=c1c(Br)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1c[nH]nc1CCl

MAR-TRE-423310b6-5
0.372

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

MAR-TRE-85681e92-14
0.370

View
Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1F

MAR-TRE-fffca54f-15
0.367

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

MAR-TRE-85681e92-2
0.358

View
Cc1cn(C2OC(CO)C(O)C2O)c(=O)n(-c2c[nH]nc2CCl)c1=O

MAR-TRE-423310b6-3
0.349

View
OC1C(CI)OC(n2cnc3c(Nc4cncnc4)ncnc32)C1O

MAR-TRE-85681e92-44
0.349

View
Nc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1

MAR-TRE-fffca54f-41
0.346

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

MAR-TRE-85681e92-6
0.346

View
O=c1nc(Nc2cncnc2)ccn1C1OC(CO)C(O)C1O

MAR-TRE-85681e92-17
0.346

View
O=c1c(F)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1c[nH]nc1CCl

MAR-TRE-423310b6-2
0.345

View
O=c1c(I)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1c[nH]nc1CCl

MAR-TRE-423310b6-4
0.345

View
NC(=O)c1ncn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)n1

MAR-TRE-fffca54f-44
0.343

View
NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1

KEI-TRE-fa9ada3e-17
0.343

View
NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1

MAR-TRE-ebcc4ad6-11
0.343

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

MAR-TRE-85681e92-3
0.341

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

MAR-TRE-85681e92-8
0.341

View
Cn1ccn(-c2ncn(C3OC(CO)C(O)C3O)c(=O)n2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-7
0.341

View
O=c1n(C2OC(CO)C(O)C2O)ccc(=S)n1-c1c[nH]nc1CCl

MAR-TRE-423310b6-1
0.341

View
Cc1cn(C2OC(CO)C(O)C2O)c(=O)nc1Nc1cncnc1

MAR-TRE-85681e92-32
0.326

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

MAR-TRE-85681e92-21
0.325

View
Cn1ccn(-c2ccn(C3OC(CO)C(O)C3O)c(=O)n2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-3
0.314

View
OCC1OC(n2ccc(Nc3cncnc3)nc2=S)C(O)C1O

MAR-TRE-85681e92-16
0.310

View
O=c1[nH]c(Nc2cncnc2)nc2c1ncn2C1CC(O)C(CO)O1

MAR-TRE-85681e92-31
0.298

View
Nc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@@H](CO)O1

MAR-TRE-fffca54f-46
0.296

View
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1O

SAM-NON-00e80a91-1
0.296

View
Cn1ccn(-c2ncnc3c2ncn3C2OC(CO)C3OC(C)(C)OC32)c1=[Au+]Cl

MAR-TRE-4f39ef4a-64
0.293

View
O=c1ccn2c(n1)OC1C(O)C(CO)OC12

MAR-TRE-ebcc4ad6-28
0.291

View
O=c1[nH]c(C2CCCCC2)nc2c1ncn2C1OC(CNCCc2ccccc2)C(O)C1F

MAK-UNK-194150d3-9
0.287

View
Cc1cn(C2OC(CO)C(O)C2F)c(=O)[nH]c1=O

MAR-TRE-ebcc4ad6-16
0.286

View
Cc1cn([C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2F)c(=O)[nH]c1=O

MAR-TRE-fffca54f-57
0.286

View
Cn1ccn(-c2nc3c(ncn3C3CC(O)C(CO)O3)c(=O)[nH]2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-42
0.277

View
Nc1ncn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)n1

MAR-TRE-fffca54f-58
0.273

View
Nc1nc(Cl)nc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO)O1

MAR-TRE-fffca54f-23
0.271

View
N=c1ccn2c(n1)OC1C(O)C(CO)OC12

MAR-TRE-ebcc4ad6-10
0.259

View
Cc1ccc2c(c1)ncn2C1OC(COP(=O)(O)O)C(O)C1O

MAR-UCB-195bc32d-51
0.258

View
CCCCC1CC(C(=O)O)[C@H](n2cnc3c(N)ncnc32)O1

LUK-UNK-02ef1050-1
0.258

View
Cn1ccn(-c2ncnc3c2nc(Br)n3C2OC(CO)C(O)C2O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-81
0.258

View
OCC1OC(n2cnc3c(Nc4cncnc4)ncnc32)CC1O

MAR-TRE-85681e92-1
0.245

View
Cn1ccn(-c2ncnc3c2ncn3C2CC(O)C(CO)O2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-4
0.242

View
C=C1[C@@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)nc(N)[nH]c21

MAR-TRE-fffca54f-3
0.239

View
C=C1[C@H](CO)[C@H](O)C[C@H]1n1cnc2c(=O)nc(N)[nH]c21

MAR-TRE-fffca54f-39
0.239

View
C=C1C(CO)C(O)CC1n1cnc2c(=O)nc(N)[nH]c21

MAR-TRE-ebcc4ad6-1
0.239

View
CC(C)C(=O)OC[C@H]1O[C@@H](n2cc/c(=N/O)[nH]c2=O)[C@H](O)[C@@H]1O

MAT-POS-932d1078-7
0.231

View
O=c1[nH]c(=O)n(C2OC(COc3csc(CCl)n3)C(O)C2O)cc1F

MAR-TRE-36bf7dba-61
0.230

View
O=c1ccn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1

MAR-TRE-fffca54f-51
0.228

View
Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O

MAR-TRE-fffca54f-27
0.225

View
Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O

MAR-TRE-ebcc4ad6-22
0.225

View
O=c1[nH]cc(NC(=S)NC2OC(CO)C(O)C(O)C2O)c(=O)[nH]1

MAR-TRE-3724962b-14
0.222

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

MAR-TRE-85681e92-5
0.220

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

MAR-TRE-85681e92-4
0.220

View
O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1I

MAR-TRE-fffca54f-25
0.220

View
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1I

MAR-TRE-ebcc4ad6-6
0.220

View
O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1F

MAR-TRE-fffca54f-52
0.220

View
O=c1nc(Nc2cncnc2)ccn1C1CC(O)C(CO)O1

MAR-TRE-85681e92-24
0.217

View
Nc1ccn(C2OC(CO)C(O)C2(F)F)c(=O)n1

MAN-UBA-b9580c3f-1
0.217

View
C[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@H]1O

MAR-TRE-fffca54f-37
0.215

View
OC[C@H]1O[C@H](S[Au])[C@H](O)[C@@H](O)[C@@H]1O

JOH-UNI-44664832-3
0.212

View
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C(F)(F)F

MAR-TRE-3724962b-7
0.212

View
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSO

SHA-THE-408e7524-20
0.211

View
OCC1CCC(n2cnc3c(Nc4cncnc4)ncnc32)O1

MAR-TRE-85681e92-54
0.211

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

MAR-TRE-85681e92-7
0.209

View
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)O

SHA-THE-408e7524-18
0.209

View
O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1/C=C/Br

MAR-TRE-fffca54f-60
0.207

View
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1/C=C/Br

MAR-TRE-ebcc4ad6-18
0.207

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

MAR-TRE-85681e92-15
0.207

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

MAR-TRE-85681e92-9
0.207

View
N#Cc1ccc(C2C(CC(=N)N)OC(n3cnc4cncnc43)C2O)cn1

MAK-UNK-9955b1f3-7
0.206

View
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O

SHA-THE-408e7524-21
0.206

View
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@](C)(O)CC(=O)O

SHA-THE-408e7524-1
0.205

View
Nc1ccn([C@H]2CS[C@H](CO)O2)c(=O)n1

MAR-TRE-fffca54f-84
0.205

View
Nc1ccn(C2CSC(CO)O2)c(=O)n1

MAR-TRE-ebcc4ad6-23
0.205

View
C[C@H](C(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O

SHA-THE-408e7524-19
0.204

View
CC1(F)C(O)C(CO)OC1n1ccc(=O)[nH]c1=O

MAR-TRE-ebcc4ad6-5
0.202

View
O=C(O)Cn1cnc2c(=O)[nH]c(NC(=O)c3cncnc3)nc21

MAR-TRE-be9ff7d2-85
0.202

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

MAR-TRE-85681e92-11
0.202

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

MAR-TRE-85681e92-23
0.198

View
Nc1nc(=O)n([C@H]2CS[C@H](CO)O2)cc1F

MAR-TRE-fffca54f-68
0.198

View
Nc1nc(=O)n(C2CSC(CO)O2)cc1F

MAR-TRE-ebcc4ad6-19
0.198

View
OCC1OC(O)CC(O)C1O

MAR-TRE-ebcc4ad6-31
0.197

View
Cn1ccn(-c2ccn(C3CC(O)C(CO)O3)c(=O)n2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-19
0.196

View
OCC1=C[C@@H](O)[C@H]2C=CO[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]12

MAR-TRE-fffca54f-10
0.196

View
OCC1=CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12

MAR-TRE-ebcc4ad6-3
0.196

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

MAR-TRE-85681e92-13
0.196

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

MAR-TRE-85681e92-18
0.196

View
Nc1ccn(C2CCC(CO)O2)c(=O)n1

MAR-TRE-ebcc4ad6-34
0.195

View
CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O

SHA-THE-408e7524-13
0.194

View
OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@H]1O

MAR-TRE-fffca54f-47
0.193

View
Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@H](CO)C3)c2n1

MAR-TRE-fffca54f-26
0.191

View
Cc1cn(C2CC(N=[N+]=N)C(CO)O2)c(=O)nc1N

MAR-TRE-3724962b-11
0.191

View
Nc1nc[nH]c(=O)c1CCN1CCCOCC1

MAK-UNK-9955b1f3-16
0.191

View

Discussion:

Contributor: Mark Davies, Treweren Consultants - Tue, 16 Jun 2020 18:57:26 +0000