Molecule Details

MAR-TRE-d3c2bf0e-55 View Submission
Cl[Au+]=c1n(Cc2cccnc2)ccn1Cc1cccnc1
Molecular Properties
SMILES:
Cl[Au+]=c1n(Cc2cccnc2)ccn1Cc1cccnc1
MW: 482.06
Fraction sp3: 0.13
HBA: 4
HBD: 0
Rotatable Bonds: 4
TPSA: 35.64
cLogP: 2.94
Covalent Warhead: ✗
Covalent Fragment: ✗

contains_metal

halogen_heteroatom

Halogen-bonded heteroatoms

Any atoms except organogens, halogens, P, S, K, Na, Mg, Ca

Filter9_metal

unacceptable atoms

Undesirable_Elements_Salts

COc1ccc(Cn2ccn(Cc3ccc(OC)cc3)c2=[Au+]Cl)cc1

MAR-TRE-d3c2bf0e-70
0.423

View
O=C(O)c1ccc(Cn2ccn(Cc3ccc(C(=O)O)cc3)c2=[Au+]Cl)cc1

MAR-TRE-d3c2bf0e-59
0.423

View
COc1cc(Cn2ccn(Cc3cc(OC)cc(OC)c3)c2=[Au+]Cl)cc(OC)c1

MAR-TRE-d3c2bf0e-31
0.415

View
Cl[Au+]=c1n(Cc2ccccn2)ccn1Cc1ccccn1

MAR-TRE-d3c2bf0e-57
0.415

View
COc1ccc(Cn2ccn(Cc3ccc(OC)c(OC)c3)c2=[Au+]Cl)cc1OC

MAR-TRE-d3c2bf0e-69
0.404

View
COc1cc(Cn2ccn(Cc3ccc(O)c(OC)c3)c2=[Au+]Cl)ccc1O

MAR-TRE-d3c2bf0e-66
0.383

View
Cl[Au+]=c1n(Cc2ccc3c(c2)OCO3)ccn1Cc1ccc2c(c1)OCO2

MAR-TRE-d3c2bf0e-27
0.383

View
Cl[Au+]=c1n(Cc2ccco2)ccn1Cc1ccco1

MAR-TRE-d3c2bf0e-41
0.377

View
O=C(CCl)N1CCN(Cc2cccnc2)CC1

DRR-IMP-38dce17f-4
0.367

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

SAD-SAT-b55127ae-4
0.339

View
Cc1ncc(CO)c(Cn2ccn(Cc3c(CO)cnc(C)c3O)c2=[Au+]Cl)c1O

MAR-TRE-d3c2bf0e-2
0.339

View
Oc1cc(Cn2ccn(Cc3cc(O)no3)c2=[Au+]Cl)on1

MAR-TRE-d3c2bf0e-13
0.333

View
Cl[Au+]=c1n(Cc2nc3ccccc3[nH]2)ccn1Cc1nc2ccccc2[nH]1

MAR-TRE-d3c2bf0e-16
0.333

View
O=C1C(=O)N(Cc2cccnc2)c2ccccc21

DAR-DIA-53551c05-5
0.328

View
COc1cccc(Cn2ccn(Cc3cccc(OC)c3OC)c2=[Au+]Cl)c1OC

MAR-TRE-d3c2bf0e-68
0.328

View
NC(=O)[C@@H]1CN(Cc2cccnc2)C[C@H]1c1ccccc1

DUN-NEW-d8381160-1
0.324

View
Cl[Au+]=c1n(CCc2ccccn2)ccn1CCc1ccccn1

MAR-TRE-d3c2bf0e-62
0.300

View
O=c1c2ncccc2n(Cc2ccccc2)c(=O)n1Cc1cccnc1

MAR-TRE-04c86cea-50
0.297

View
CS(=O)(=O)NCCc1cccnc1

ANT-DIA-b7f58f21-1
0.293

View
COc1cccc(CCn2ccn(CCc3cccc(OC)c3)c2=[Au+]Cl)c1

MAR-TRE-d3c2bf0e-54
0.292

View
ON(Cc1cccnc1)c1cncnc1

MAR-TRE-85681e92-95
0.288

View
O=c1c2ncccc2n(Cc2cccc(Cl)c2)c(=O)n1Cc1cccnc1

MAR-TRE-b77b7921-33
0.284

View
Cl[Au+]=c1n(CCCn2ccnc2)ccn1CCCn1ccnc1

MAR-TRE-d3c2bf0e-34
0.283

View
O=c1c2ncccc2n(Cc2ccc(F)cc2)c(=O)n1Cc1cccnc1

MAR-TRE-b77b7921-49
0.282

View
CN1CCCCCCN(Cc2cccnc2)[C@H]2CCC[C@H]2C1=O

MAT-POS-ea426761-26
0.282

View
[O-][S+](Cc1cccnc1)Cc1cccc(Cl)c1

MIC-UNK-5ce21166-1
0.281

View
ClCc1ncc(NCc2cccnc2)[nH]1

MAR-TRE-87acfbcc-76
0.281

View
N#CCn1ccn(CC#N)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-72
0.280

View
ClCc1n[nH]cc1NCc1cccnc1

MAR-TRE-423310b6-46
0.277

View
O=S(=O)(O)Cn1ccn(CS(=O)(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-63
0.275

View
O=C(O)Cn1ccn(CC(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-37
0.275

View
NC(=O)Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21

MAR-TRE-d0525fbf-73
0.273

View
ON(Cc1cccnc1)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-66
0.273

View
O=C(Cc1cccnc1)Nc1cc(Cl)cnc1O

BEN-DND-61647d40-17
0.271

View
Nc1ccc(CCn2ccn(CCc3ccc(N)cc3)c2=[Au+]Cl)cc1

MAR-TRE-d3c2bf0e-75
0.271

View
Cc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3cccnc3)C2=O)cc1Cl

JAG-UCB-1d922829-3
0.271

View
O=C(Cc1cccnc1)NCc1ccccc1

NAU-LAT-64f4b287-9
0.270

View
Cc1ncc(CO)c(Cn2ccn(C)c2=[Au+]Cl)c1O

MAR-TRE-4f39ef4a-33
0.268

View
Brc1cccnc1

MAK-UNK-2c1752f0-3
0.267

View
N#Cc1c[nH]nc1Cc1cccnc1

STE-UNK-dfade101-1
0.266

View
N#Cc1cccnc1NCc1cccnc1

MAR-TRE-0fda4e82-32
0.266

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

JAG-UCB-1d922829-1
0.265

View
O=c1c2ncccc2n(Cc2ccccc2Cl)c(=O)n1Cc1cccnc1

MAR-TRE-b77b7921-32
0.265

View
OCCCCn1ccn(CCCCO)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-76
0.264

View
CSc1nc(N)nc(SCc2cccnc2)c1C#N

MAR-TRE-a3327163-67
0.264

View
O=C(Nc1cccnc1)c1ccc2c(c1)C(=O)N(Cc1cccnc1)C2=O

MAR-TRE-b77b7921-70
0.263

View
ON(Cc1cccnc1)c1c[nH]nc1CCl

MAR-TRE-423310b6-43
0.261

View
NCCCCn1ccn(CCCCN)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-82
0.259

View
Cc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3cccnc3)C2=O)c(C)c1

JAG-UCB-1d922829-2
0.259

View
O=C(Cc1cccnc1)Nc1cc(Cl)ccc1O

BEN-DND-61647d40-18
0.257

View
CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cc2cccnc2)cc1

PET-UNK-55f647aa-3
0.256

View
Cc1ccc(C)c(Cn2c(=O)n(Cc3cccnc3)c(=O)c3ncccc32)c1

MAR-TRE-f6f5f473-11
0.256

View
Cl[Au+]=c1n(CCN2CCOCC2)ccn1CCN1CCOCC1

MAR-TRE-d3c2bf0e-47
0.254

View
Oc1ccc(CCn2ccn(CCc3ccc(O)c(O)c3)c2=[Au+]Cl)cc1O

MAR-TRE-d3c2bf0e-3
0.254

View
O=C(C[C@H](NCc1cccnc1)C(=O)O)Nc1cccnc1

MAR-TRE-d0525fbf-91
0.254

View
Cc1ccccc1Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21

MAR-TRE-04c86cea-26
0.253

View
COc1cc(Cn2c(=O)n(Cc3cccnc3)c(=O)c3ncccc32)cc(OC)c1

MAR-TRE-d0525fbf-16
0.253

View
CCc1c(C)nc2n(c1=O)CN(Cc1cccnc1)CN2c1ccc(F)cc1

MAT-POS-b5746674-127
0.253

View
COC(=O)Cn1ccn(CC(=O)OC)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-65
0.250

View
O=c1c2ncccc2n(Cc2ccccc2F)c(=O)n1Cc1cccnc1

MAR-TRE-b77b7921-41
0.250

View
Cc1nc(C2Nc3ccccc3C(=O)N2Cc2cccnc2)cs1

AUS-ARG-7cfdce8f-8
0.250

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

MED-COV-4280ac29-3
0.250

View
COc1cc(Cl)c(Cl)cc1CN1CCC(Cc2cccnc2)C1=O

JUL-TUD-06b2044f-78
0.247

View
O=C(CCl)Nc1nc(=O)n(Cc2ccccc2)cc1-c1cccnc1

MED-COV-4280ac29-28
0.247

View
O=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)Nc1cccnc1

MAK-UNK-009ebe36-8
0.247

View
O=C(CNc1ccc(Cl)c(Br)c1)NCc1cccnc1

SER-UNI-985a0e14-2
0.247

View
Cc1ccncc1NC(=O)CNC(=O)Cc1cccnc1

GAB-REV-70cc3ca5-13
0.247

View
N#Cc1ccccc1NC(=O)Cc1cccnc1

ANT-DIA-3c79be55-2
0.246

View
N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.245

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

BEN-DND-61647d40-7
0.243

View
Oc1cccc(C(O)Cn2ccn(CC(O)c3cccc(O)c3)c2=[Au+]Cl)c1

MAR-TRE-d3c2bf0e-10
0.242

View
O=C(Cn1ccn(CC(=O)c2ccc(Br)cc2)c1=[Au+]Cl)c1ccc(Br)cc1

MAR-TRE-d3c2bf0e-79
0.242

View
O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.241

View
O=S(=O)(O)CCCn1ccn(CCCS(=O)(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-36
0.241

View
O=c1[nH]c(=O)n(Cc2ccccc2)c2[nH]c(=O)n(-c3cccnc3)c12

NIM-UNI-7f77122c-1
0.241

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

MAR-TRE-87acfbcc-17
0.240

View
Cc1ccc(-c2n[nH]cc2CNCc2cccnc2)cc1

AUS-ARG-7cfdce8f-6
0.240

View
O=C(NC1CC1)N(Cc1cccnc1)C(=O)c1ccccc1

MIC-SGC-657978c3-2
0.240

View
CCc1nc(C)c(CC(=O)NC2CCCN(Cc3cccnc3)C2)c(=O)[nH]1

MAR-TRE-c8530538-63
0.239

View
Cn1ccn(Cc2cc(O)no2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-70
0.239

View
COC1C=CC(Cn2ccn(CC3(OC)C=CC(OC)O3)c2=[Au+]Cl)(OC)O1

MAR-TRE-d3c2bf0e-51
0.239

View
O=C(Nc1ccccc1)C1CCN(C(=O)C(Cl)Cc2cccnc2)CC1

BEN-DND-031a96cc-1
0.238

View
Cl[Au+]=c1n(CCCN2CCOCC2)ccn1CCCN1CCOCC1

MAR-TRE-d3c2bf0e-64
0.238

View
Oc1cc(O)c(CCn2ccn(CCc3cc(O)c(O)cc3O)c2=[Au+]Cl)cc1O

MAR-TRE-d3c2bf0e-1
0.238

View
Cc1nc(C)c(CC(=O)NC(C)Cc2cccnc2)c(=O)[nH]1

MAR-TRE-c8530538-66
0.237

View
CC(=O)NCCn1ccn(CCNC(C)=O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-52
0.237

View
O=C(Cc1ccccc1)N(Cc1cccnc1)C(=O)NC1CC1

MIC-SGC-657978c3-1
0.237

View
CSc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1

RED-RED-10c9212c-46
0.237

View
CC(CCc1cccnc1)NC(=O)c1cncnc1

MAR-TRE-4f781e27-29
0.236

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

BEN-DND-61647d40-8
0.236

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

NIM-UNI-0ea3b7bf-5
0.236

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

DAR-DIA-23aa0b97-4
0.236

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

DAR-DIA-23aa0b97-6
0.236

View
O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)NC1CCCC1

MAR-TRE-b77b7921-13
0.236

View
O=C(Cc1cncc(Cl)c1)Nc1cccnc1

DAR-DIA-23aa0b97-16
0.235

View
NC(=O)[C@H]1[C@@H](c2cccc(Cl)c2)C=C(Cc2cccnc2)[C@@H]1O

DAR-DIA-43a5904b-6
0.235

View
NC(=O)[C@H]1C(O)C(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-5
0.235

View
O=C(Nc1cccnc1)c1cccc(CN2C(=O)CNC2=O)c1

MAR-TRE-3e4e6814-45
0.235

View
COc1ccc(C(=O)Cn2ccn(CC(=O)c3ccc(OC)cc3)c2=[Au+]Cl)cc1

MAR-TRE-d3c2bf0e-29
0.234

View
O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.234

View

Discussion:

Contributor: Mark Davies, Treweren Consultants - Sun, 26 Jul 2020 13:35:36 +0000