Molecule Details

MAR-TRE-85681e92-75 View Submission
N#CC(c1ccccc1)N(O)c1cncnc1
Molecular Properties
SMILES:
N#CC(c1ccccc1)N(O)c1cncnc1
MW: 226.09
Fraction sp3: 0.08
HBA: 5
HBD: 1
Rotatable Bonds: 3
TPSA: 73.04
cLogP: 1.94
Covalent Warhead: ✗
Covalent Fragment: ✗

Oxygen-nitrogen single bond

Singel acyclic N-O bonds

N-C-Hal or cyano methyl

acyclic NO not nitro

Nitrosone_not_nitro

N#CC(c1ccccc1)N(O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-52
0.500

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CCOC(=O)C(C#N)N(O)c1cncnc1

MAR-TRE-85681e92-35
0.356

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CNC(=O)CC(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-8190bb11-11
0.309

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O=C(O)C(Nc1cncnc1)C(O)c1ccccc1

MAR-TRE-85681e92-49
0.306

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C[C@@H](C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-12
0.306

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CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-93268d01-1
0.306

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CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-4
0.306

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C[C@H](C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-11
0.306

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O=C(NC(CC(O)c1ccccc1)C(=O)O)c1cncnc1

MAR-TRE-8190bb11-48
0.294

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N#CC(Nc1cnc(CCl)[nH]1)c1ccccc1

MAR-TRE-87acfbcc-71
0.281

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.281

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N#CC(NC(=O)c1cncnc1)c1ccccc1Br

MAR-TRE-92684b97-99
0.271

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

MAR-TRE-85681e92-65
0.271

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

MAR-TRE-85681e92-81
0.269

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

MAR-TRE-85681e92-77
0.268

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CCOC(=O)C(c1csc(N)n1)N(O)c1cncnc1

MAR-TRE-85681e92-84
0.268

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Cc1nc(C(NC(=O)c2cncnc2)c2ccccc2)no1

MAR-TRE-4f781e27-51
0.267

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O=C(NC(c1ccccc1)c1ccccn1)c1cncnc1

MAR-TRE-9d18ae8c-67
0.264

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ON(Cc1cccnc1)c1cncnc1

MAR-TRE-85681e92-95
0.262

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N#CC(NC(=O)c1cncnc1)c1c(Cl)cccc1Cl

MAR-TRE-799db12b-91
0.261

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O=C(CC(c1ccccc1)c1ccccc1)Nc1cccnc1

AUS-ARG-7cfdce8f-11
0.258

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O=C(NC(c1ccccc1)C1CCOCC1)c1cncnc1

MAR-TRE-8190bb11-56
0.257

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ON(Cc1ccncc1)c1cncnc1

MAR-TRE-85681e92-79
0.254

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COc1ccccc1C(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-9d18ae8c-99
0.253

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CCN1CCN(CC(=O)C(C#N)c2ccccc2)CC1

MAR-TRE-0fda4e82-25
0.250

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CC(C)C(C(=O)O)N(C(=O)Cc1c[nH]c2ccccc12)c1cncnc1

MAR-TRE-85681e92-53
0.247

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O=C(NC(Cc1nnc[nH]1)c1ccccc1)c1cncnc1

MAR-TRE-4f781e27-4
0.247

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O=C(NC(Cc1ncc[nH]1)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-6
0.247

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N#CC(NC(=O)c1cncnc1)c1ccc(Cl)cc1

MAR-TRE-4f781e27-70
0.246

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CN1CCN(CC(=O)C(C#N)c2ccccc2)CC1

MAR-TRE-0fda4e82-27
0.246

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N#CC(NC(=O)c1cncnc1)c1ccc(Br)cc1

MAR-TRE-92684b97-63
0.246

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

MAR-TRE-85681e92-37
0.246

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N#CC(C(=O)CN1CCOCC1)c1ccccc1

MAR-TRE-0fda4e82-37
0.246

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O=C(NC(C(=O)N1CCOCC1)c1ccccc1)c1cncnc1

MAR-TRE-66ac689e-61
0.244

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O=C(NC(C(=O)Nc1cn[nH]c1)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-14
0.244

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O=C(NC(C(=O)Nc1cc[nH]n1)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-26
0.244

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CN(c1cncnc1)C(Cc1c[nH]c2ccccc12)C(=O)O

MAR-TRE-85681e92-33
0.244

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Cc1ccc(S(=O)(=O)N(c2cncnc2)C(Cc2ccccc2)C(=O)O)cc1

MAR-TRE-85681e92-59
0.244

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N#Cc1ccccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-92684b97-21
0.243

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NC[C@@H](CCc1cncc(CO)c1)c1ccccc1

CHA-KIN-6a7389f6-1
0.243

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CC[C@H](c1cncnc1)[C@H](O)N(C)C

JOH-IMS-4b4cc7e6-4
0.241

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.241

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O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1cncnc1

MAR-TRE-9d18ae8c-91
0.241

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O=C(NC(C(=O)O)c1cccc(I)c1)c1cncnc1

MAR-TRE-92684b97-17
0.239

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O=C(O)c1cccc(C(NC(=O)c2cncnc2)C(=O)O)c1

MAR-TRE-8190bb11-28
0.239

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O=C(NC(CN1CCCC1=O)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-90
0.237

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Cn1ccnc1CC(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-8190bb11-93
0.237

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CC(C(=O)O)N(C(=O)Cc1c[nH]c2ccccc12)c1cncnc1

MAR-TRE-85681e92-68
0.237

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

MAR-TRE-85681e92-57
0.237

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.236

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NCC(CC(=O)O)c1ccccc1

VLA-UNK-b5cf542b-1
0.236

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O=C(O)CC(Nc1c[nH]nc1CCl)c1ccccc1

MAR-TRE-423310b6-62
0.236

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CCc1ccc(C(C#N)NC(=O)c2cncnc2)cc1

MAR-TRE-9d18ae8c-87
0.236

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N#C[C@H](c1ccccc1)N1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-92
0.235

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N#CC(NC(=O)c1cncnc1)c1ccc(Cl)cc1Cl

MAR-TRE-a9136c7b-48
0.233

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O=C(O)CC(NC(=O)c1cncnc1)c1cccc(O)c1

MAR-TRE-66ac689e-41
0.233

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N#CNC(=O)N(c1ccccc1)C(C(=O)NCC(=O)c1cccnc1)c1cccnc1

PRA-FNM-52fd7fdf-1
0.233

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O=C(CCc1cncnc1)NC(CNC(=O)C1CC1)c1ccccc1

BAR-COM-4e090d3a-67
0.232

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COc1cc(Cl)ccc1C(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-92684b97-32
0.232

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

MAR-TRE-85681e92-73
0.230

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O=C(NC(CSc1nc2ccccc2s1)C(=O)O)c1cncnc1

MAR-TRE-8190bb11-35
0.229

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COc1cccc(CC(NC(=O)c2cncnc2)c2ccccc2)c1

MAR-TRE-9d18ae8c-24
0.229

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O=C(NC(c1ccccc1)c1ccc2[nH]cnc2c1)c1cncnc1

MAR-TRE-9d18ae8c-26
0.229

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Cc1cccc2c(CC(NC(=O)c3cncnc3)C(=O)O)c[nH]c12

MAR-TRE-92684b97-97
0.229

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Cc1ccc(S(=O)(=O)N(c2cncnc2)C(Cc2ccccc2)C(=O)CCl)cc1

MAR-TRE-85681e92-66
0.229

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N#CC(NC(=O)c1cncnc1)c1cc(Cl)cc(Cl)c1

MAR-TRE-e82e6c98-43
0.229

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

MAR-TRE-85681e92-41
0.227

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CC(C(=O)O)c1ccccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-9d18ae8c-25
0.227

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O=C(NC(C(=O)O)c1ccc2ccccc2c1)c1cncnc1

MAR-TRE-9d18ae8c-28
0.227

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O=C(NCc1ncc(-c2ccccc2)[nH]1)c1cncnc1

MAR-TRE-4f781e27-28
0.227

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Cc1cccc(C(CC(=O)O)NC(=O)c2cncnc2)c1

MAR-TRE-92684b97-86
0.227

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OC1COC(N(c2cncnc2)C2OCC(O)C(O)C2O)C(O)C1O

MAR-TRE-85681e92-89
0.226

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O=C(NC(C(=O)O)c1cccc(O)c1)c1cncnc1

MAR-TRE-8190bb11-71
0.225

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.224

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N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.224

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COc1ccc(C(C#N)NC(=O)c2cncnc2)c(OC)c1

MAR-TRE-a9136c7b-98
0.224

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O=C(NC(C(=O)O)c1cccc(Cl)c1)c1cncnc1

MAR-TRE-8190bb11-59
0.222

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CC(c1ccccc1)C(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-35
0.222

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Cc1c(O)cncc1NC(=O)C(C)c1ccccc1

BEN-DND-93268d01-16
0.222

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O=C(NC(C(=O)O)c1cccc(Br)c1)c1cncnc1

MAR-TRE-92684b97-35
0.222

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O=C(O)CN(Cc1cc(C(=O)O)ccc1O)c1cncnc1

MAR-TRE-85681e92-98
0.222

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NC(=O)NCC(Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-88
0.222

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CCC(C)C(C(=O)O)N(C(=O)Cc1c[nH]c2ccccc12)c1cncnc1

MAR-TRE-85681e92-69
0.221

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.220

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CC(NC(=O)c1cncnc1)c1cccc(NC(=O)c2ccccc2)c1

MAR-TRE-9d18ae8c-9
0.220

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O=C(NC(Cc1cnc2ccccc2c1)C(=O)O)c1cncnc1

MAR-TRE-92684b97-98
0.220

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O=C(O)CC(C(=O)c1nc(O)sc1CCl)c1ccccc1

MAR-TRE-aca67d11-30
0.219

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O=C(NC(C(=O)O)C(O)Cc1ccccc1)c1cncnc1

MAR-TRE-92684b97-51
0.219

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CC1CN(CC(=O)C(C#N)c2ccccc2)CC(C)O1

MAR-TRE-0fda4e82-57
0.219

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Cc1cccc(C(NC(=O)c2cncnc2)C(=O)O)c1C

MAR-TRE-9d18ae8c-64
0.219

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CCC(C)(C)CCN(C(=O)Cn1nnc2ccccc21)C(c1ccccc1)c1cncnc1

WIL-UNI-2e73223c-3
0.219

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

MAR-TRE-85681e92-55
0.219

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COc1cccc(C(CC(=O)O)NC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-97
0.218

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

MAR-TRE-85681e92-52
0.217

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O=C(O)C(Nc1cnc(CCl)[nH]1)c1ccccc1

MAR-TRE-87acfbcc-50
0.217

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Nc1ccc(CC(Nc2cncnc2)C(=O)O)cc1

MAR-TRE-85681e92-74
0.217

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C(#Cc1cncnc1)CNCCc1ccccc1

MAK-UNK-194150d3-13
0.217

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N#Cc1cccc(C(NC(=O)c2cncnc2)c2ccc(Cl)cc2)c1

MAR-TRE-9d18ae8c-92
0.217

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O=C(NC1(c2ccccc2)CCOC1)c1cncnc1

MAR-TRE-4f781e27-33
0.216

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N#Cc1cccc(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-92684b97-9
0.216

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Discussion:

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