Molecule Details

AUS-ARG-7cfdce8f-6 View Submission
Cc1ccc(-c2n[nH]cc2CNCc2cccnc2)cc1
Molecular Properties
SMILES:
Cc1ccc(-c2n[nH]cc2CNCc2cccnc2)cc1
MW: 278.359
Fraction sp3: 0.18
HBA: 3
HBD: 2
Rotatable Bonds: 5
TPSA: 53.6
cLogP: 3.06992
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine SCR: Z211321020
Enamine Extended REAL: s_207____109455____205098
Mcule: MCULE-9751507148
MolPort: MolPort-005-597-022

O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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ClCc1n[nH]cc1NCc1cccnc1

MAR-TRE-423310b6-46
0.351

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O=C(O)c1ccc(CNCc2c[nH]nc2-c2cccs2)cc1

RED-RED-10c9212c-12
0.349

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ClCc1ncc(NCc2cccnc2)[nH]1

MAR-TRE-87acfbcc-76
0.320

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N#Cc1c[nH]nc1Cc1cccnc1

STE-UNK-dfade101-1
0.289

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N#Cc1cccnc1NCc1cccnc1

MAR-TRE-0fda4e82-32
0.289

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CC(=O)NCCc1cccc(CC(=O)NCc2cccnc2)c1

CHA-MCP-85291e1d-7
0.287

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O=C(NCc1cccnc1)Nc1cccc(OCC(F)F)n1

BAR-COM-4e090d3a-69
0.283

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CCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-17
0.278

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O=C(Cc1cccnc1)NCc1ccccc1

NAU-LAT-64f4b287-9
0.276

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Cc1ccc(-n2c(=O)n(CC(=O)NCc3cccnc3)c3cccnc32)cc1

MAR-TRE-04c86cea-80
0.276

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ON(Cc1cccnc1)c1cncnc1

MAR-TRE-85681e92-95
0.274

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ON(Cc1cccnc1)c1c[nH]nc1CCl

MAR-TRE-423310b6-43
0.268

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCc1cccnc1)c1cccnc1

LON-WEI-adc59df6-28
0.263

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CS(=O)(=O)NCCc1cccnc1

ANT-DIA-b7f58f21-1
0.260

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Cc1ccc(OCC(=O)N2CC3C(CC(=O)Nc4cccnc4)C(C2)N3C)cc1

SAD-SAT-cefd50cc-7
0.257

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

SER-UNI-985a0e14-2
0.256

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CCNC(=O)c1cc(S(=O)(=O)NCc2cccnc2)ccc1OC

MAR-TRE-fd17a9b8-90
0.255

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Cc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-27
0.253

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Cc1ccc(S(=O)(=O)N2CCN(C(=O)N(C)Cc3cccnc3)CC2)cc1

SIM-SYN-3099a863-3
0.253

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

MAR-TRE-a3327163-55
0.250

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CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCc2cccnc2)c2cccnc2)cc1

ALP-POS-88a7a97e-4
0.248

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Cc1cc2c(=O)[nH]c(CSCC(=O)NCc3cccnc3)nc2s1

MAR-TRE-fd17a9b8-80
0.248

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

MAR-TRE-c8530538-66
0.247

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O=C(Cc1cccnc1)Nc1cc(Cl)cnc1O

BEN-DND-61647d40-17
0.247

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CC(CCc1cccnc1)NC(=O)c1cncnc1

MAR-TRE-4f781e27-29
0.247

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

MAR-TRE-d0525fbf-91
0.247

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O=C(Cc1cncnc1)Nc1cccnc1

SAD-SAT-24589cd1-4
0.244

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COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccnc3)CC2)cc1Cl

MAR-TRE-fd17a9b8-92
0.243

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Cc1ccncc1NC(=O)CNC(=O)Cc1cccnc1

GAB-REV-70cc3ca5-13
0.241

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

JAG-UCB-1d922829-2
0.240

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Cl[Au+]=c1n(Cc2cccnc2)ccn1Cc1cccnc1

MAR-TRE-d3c2bf0e-55
0.240

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O=C(Cc1cccnc1)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-1
0.239

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O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1cncnc1

MAR-TRE-4f781e27-34
0.239

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Cc1cnc2c(-c3cccnc3)c(-c3ccc(F)cc3)nn2c1

ALV-UNI-7ff1a6f9-11
0.239

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O=C(CCl)N1CCN(Cc2cccnc2)CC1

DRR-IMP-38dce17f-4
0.237

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

MIC-UNK-5ce21166-1
0.237

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CON=C1CC(Oc2cccc(NC(=O)Cc3cccnc3)c2)C1

ANT-OPE-6e66bf84-2
0.237

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O=C(Cc1ccccc1)N(Cc1cccnc1)C(=O)NCC1CC1

MIC-SGC-657978c3-3
0.237

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Cn1ccc(CN(C(=O)Cc2cccnc2)c2ccc(-c3ccccn3)cc2)n1

ALP-POS-c0c213c9-14
0.235

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O=C(Cc1cccnc1)Nc1cc(Cl)ccc1O

BEN-DND-61647d40-18
0.235

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NC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(C(F)(F)F)c1

DAR-DIA-43a5904b-4
0.235

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Cc1cc(=O)[nH]c(CCNC(=O)CN(C)Cc2cccnc2)n1

MAR-TRE-c8530538-54
0.235

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

BEN-DND-031a96cc-1
0.235

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

ANT-DIA-045cfdc4-5
0.234

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Cc1ncc(CCc2cccc(NC(=O)Nc3cccnc3)c2)[nH]1

BAR-COM-21d20d65-5
0.234

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Cc1cc(Cc2cnccc2C)n[nH]1

STE-UNK-dfade101-2
0.234

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Cc1ccc(CNC(=O)Cn2c(=O)n(Cc3cccnc3)c(=O)c3ncccc32)cc1

MAR-TRE-b77b7921-45
0.234

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O=C(NCc1cccc(-c2cccnc2)c1)c1cncnc1

MAR-TRE-92684b97-81
0.233

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

MIC-SGC-657978c3-1
0.233

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O=C(CN(C(=O)Cc1cccnc1)c1ccc(-c2ncccn2)cc1)N1CCNCC1

ALP-POS-c0c213c9-10
0.233

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

DAR-DIA-23aa0b97-4
0.233

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

DAR-DIA-23aa0b97-6
0.233

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CN(CC(=O)NCc1nc2ccccc2c(=O)[nH]1)Cc1cccnc1

MAR-TRE-c8530538-92
0.232

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O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccnc1

MAR-TRE-fd17a9b8-69
0.232

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Cc1ccncc1NC(=O)Cc1cccc(-c2cn[nH]c2)c1

EDJ-MED-e58735b6-4
0.232

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COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl

KEI-TRE-d5e2018a-50
0.231

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Cc1ccc2c(-c3cccnc3)c(-c3ccc(F)cc3)nn2n1

ALV-UNI-7ff1a6f9-5
0.231

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O=C(Cc1cccnc1)N(c1cccc2cc[nH]c12)C1CCC(O)CC1

DUN-NEW-f8ce3686-15
0.230

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Cc1ccncc1NC(=O)Cc1cccc(OC(F)(F)F)c1

ANN-UNI-98d2bf15-5
0.228

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N#Cc1ccccc1NC(=O)Cc1cccnc1

ANT-DIA-3c79be55-2
0.226

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O=c1c(-c2cccnc2)c[nH]cc1-c1ccccn1

ROM-UNK-ef52a3c9-1
0.226

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CS(=O)(=O)NCCN(C(=O)Cc1cccnc1)c1cccc2cc[nH]c12

DUN-NEW-f8ce3686-20
0.225

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CCCN(C(=O)Cc1cccc(Cl)c1)c1cccnc1

JAN-GHE-83b26c96-16
0.225

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CCCCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-14
0.225

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NS(=O)(=O)Cc1cccc(CC(=O)Nc2cccnc2)c1

CHA-MCP-85291e1d-5
0.225

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CS(=O)(=O)NCc1cc2ccc(CS(N)(=O)=O)cc2nc1Cc1cccnc1

MIH-UNI-3396182e-9
0.224

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

PET-UNK-55f647aa-3
0.223

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Cc1ccnc2[nH]c(CC3(c4cccnc4)CCCCC3)nc12

WAR-XCH-b0339bbe-1
0.223

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

MAT-POS-b5746674-127
0.223

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Cc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

BRU-THA-92256091-24
0.223

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Cc1cn2c(-c3cccnc3)c(-c3ccc(F)cc3)nc2s1

ALV-UNI-7ff1a6f9-43
0.222

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Cc1cccc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-6
0.222

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N[C@@H]1C[C@H](c2ccsc2)C[C@@H](Cc2cccnc2)O1

MIH-UNI-6b9ca91a-7
0.222

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Cc1nc2c(c(=O)[nH]1)CCN(C(=O)CCc1cccnc1)CC2

MAR-TRE-c8530538-100
0.222

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CCc1ccc(CN(Cc2cccnc2)C(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-27
0.222

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CC(C)(C)OC(=O)N(C(=O)Nc1ccc(CC(=O)NC(N)=O)cc1)c1cccnc1

WIL-UNI-5578df48-36
0.222

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

RED-RED-10c9212c-46
0.222

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C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCc1ccccc1)c1cccnc1

NIM-NMI-8bb27a2b-10
0.222

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

ALP-POS-95b75b4d-9
0.222

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCc1ccccc1)c1cccnc1

LON-WEI-adc59df6-40
0.221

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Cc1cc(C)n2nc(CC(=O)Nc3cccnc3)nc2n1

MAR-TRE-9c797165-14
0.221

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O=C(NCc1cccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1

MAR-TRE-fd17a9b8-62
0.221

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Cc1cc(=O)[nH]c(CCNC(=O)CCc2cccnc2)n1

MAR-TRE-c8530538-17
0.221

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Cc1nc(C2Nc3ccccc3C(=O)N2Cc2cccnc2)cs1

AUS-ARG-7cfdce8f-8
0.220

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

JAG-UCB-1d922829-1
0.220

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O=C(Nc1ccccc1Cc1cccnc1)c1cncnc1

MAR-TRE-9d18ae8c-35
0.220

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Cc1ccc(CC(=O)Nc2cnccc2C)cc1

JAN-GHE-83b26c96-11
0.220

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

SAD-SAT-b55127ae-4
0.220

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.219

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O=C(CN(C(=O)Cc1cccnc1)c1ccc(-n2cnnc2)cc1)N1CCNCC1

ALP-POS-c0c213c9-19
0.219

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NC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(I)c1

DAR-DIA-43a5904b-3
0.219

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Cc1ccc(C(=O)Nc2cccc(CNC(=O)c3cncnc3)c2)cc1

MAR-TRE-9d18ae8c-11
0.219

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

BEN-DND-61647d40-8
0.218

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CC(=O)NCCc1cccc(CC(=O)Nc2cccnc2)c1

CHA-MCP-85291e1d-1
0.217

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

MAR-TRE-87acfbcc-66
0.217

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COc1ccccc1CN(Cc1cccnc1)Cc1ccc(C(F)(F)F)nc1

JAR-KUA-8c13982c-9
0.216

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

DAR-DIA-43a5904b-1
0.216

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Cc1ccc(S(=O)(=O)N2CCC(NC(=O)Nc3cccnc3)CC2)cc1

MAK-UNK-009ebe36-3
0.216

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O=C(Cc1cccnc1)Nc1cccc(OC2CC(=NO)C2)c1

ANT-OPE-6e66bf84-1
0.216

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NC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Br)c1

DAR-DIA-43a5904b-2
0.216

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Discussion:

Contributor: Austin Clyde, Argonne National Laboratory - Tue, 31 Mar 2020 04:32:51 +0000