Molecule Details

MAK-UNK-9955b1f3-10 View Submission
CC(C(N)=O)c1ccc(C#N)nc1
Molecular Properties
SMILES:
CC(C(N)=O)c1ccc(C#N)nc1
MW: 175.191
Fraction sp3: 0.22
HBA: 3
HBD: 1
Rotatable Bonds: 2
TPSA: 79.77
cLogP: 0.54208
Covalent Warhead: ✔️
Covalent Fragment: ✗

CCC(=N)N

AAR-POS-d2a4d1df-17

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N#Cc1ccc(CNC(=O)N2CCOCC2)cc1

AAR-POS-d2a4d1df-21

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N#Cc1ccc(N2CCCOCC2)cn1

AAR-POS-d2a4d1df-19

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N#Cc1ccc(C(NC(=O)CN)C(N)=O)cn1

MAK-UNK-9955b1f3-11
0.519

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N#Cc1ccc(C(N)C(=O)N=C(N)N)cn1

MAK-UNK-9955b1f3-6
0.500

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N#Cc1ccc(C(Cc2ccccc2)C(N)=O)cn1

MAK-UNK-9955b1f3-12
0.474

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N#Cc1ccc(C(NS(=O)(=O)c2ccc(O)cc2)C(N)=O)cn1

MAK-UNK-9955b1f3-13
0.452

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C/C=C(\N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-17
0.377

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CC/C=C(\N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-9
0.357

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CN(CC(=N)N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-5
0.357

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C=CC/C=C(\N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-8
0.317

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CC(C)Cc1ccc(C#N)c(SCC(N)=O)n1

MAR-TRE-14ce9fd6-4
0.292

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CC1CN(C)CCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-4
0.270

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CC1COCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-1
0.270

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CC1OCCN(c2ccc(C#N)nc2)C1C

JOH-UNI-522b0723-2
0.266

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CC1CNCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-3
0.266

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CC1C(C)N(c2ccc(C#N)nc2)CCN1C

JOH-UNI-522b0723-6
0.266

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N#Cc1ccc(N2CCCOCC2)cn1

AAR-POS-d2a4d1df-19
0.266

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CC(=O)C(C)c1cccnc1

MAK-UNK-2c1752f0-2
0.264

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Cc1c(N)cncc1NC(=O)C(C)c1cccc(C#N)c1

TRY-UNI-714a760b-21
0.263

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CC1NCCN(c2ccc(C#N)nc2)C1C

JOH-UNI-522b0723-5
0.262

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.255

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Cc1ccc(C#N)c(SCC(N)=O)n1

MAR-TRE-a3327163-37
0.254

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Cc1ccncc1NC(=O)C(C)c1cccc(C#N)c1

TRY-UNI-714a760b-22
0.253

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

MAR-TRE-85681e92-52
0.246

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CCC(C)N(CC(=O)OC)C(=O)c1cccc(-n2ncc(C#N)c2N)c1

UNK-CYC-68f84b31-61
0.238

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

MAR-TRE-87acfbcc-11
0.234

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.234

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

ASH-UNK-e28bb067-2
0.233

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Cc1ccc(C(C)NC(=O)c2cnc(C)[nH]c2=O)cn1

MAR-TRE-c8530538-72
0.229

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(C(C)C(N)=O)c1

WIL-MOD-03b86a88-3
0.228

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Cc1nc(SCC(N)=O)c(C#N)c(C)c1C

MAR-TRE-0fda4e82-22
0.226

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Cc1ccnc(C)c1NC(=O)C(C)c1ccc(F)c(F)c1

BAR-COM-0f94fc3d-46
0.225

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N#Cc1ccc([S+]([O-])c2c(N(C(=O)CCl)C3C=CS(=O)(=O)C3)nn(C3CC(O)C3)c2N)cn1

FAB-NA_-a0010840-1
0.224

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CC(=O)c1cc(C#N)c(SCC(N)=O)nc1C

MAR-TRE-6c5ef77a-31
0.224

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Cc1cnc2cc(C(=O)N[C@@H](C)C(N)=O)ccn12

RAF-POL-b61b4b25-6
0.222

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

MAR-TRE-4f781e27-70
0.221

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CC(C(=O)Nc1cnccc1O)c1ccccc1

BEN-DND-93268d01-15
0.221

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CN(C(=O)CCl)c1cnc(C#N)nc1

MAK-UNK-72659d64-7
0.220

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CC(C)CC(C(N)=O)n1ccn(C(CC(C)C)C(N)=O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-74
0.220

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C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1cnc(Cl)cc12

MAK-UNK-0d6072ac-7
0.219

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C[C@H](C(=O)O)c1cnc2c(c1)[nH]c1ccc(Cl)nc12

MAK-UNK-0d6072ac-35
0.219

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

BEN-DND-03406596-12
0.219

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

BEN-DND-03406596-11
0.219

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CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-4
0.219

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Cc1cc(C)c(C#N)c(SCC(N)=O)n1

MAR-TRE-0fda4e82-30
0.219

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CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-93268d01-1
0.219

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.218

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CCS(=O)(=O)CC(C)NC(=O)c1cccc(-n2ncc(C#N)c2N)c1

UNK-CYC-68f84b31-26
0.217

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CCCOc1ccc(NC(=O)CSc2ncc(C#N)c(N)n2)cc1

MAR-TRE-6c5ef77a-35
0.217

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Cc1ccc(C#N)c(SCC(=O)O)n1

MAR-TRE-a3327163-24
0.217

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

MAK-UNK-9955b1f3-7
0.216

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.216

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Cc1cc(SC(C)C(=O)Nc2sc(C)c(C)c2C#N)ncn1

MAR-TRE-0fda4e82-33
0.215

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Cc1ccc(OCC(=O)Nc2ccc(C#N)cn2)cc1

PET-SGC-cb62ec31-1
0.214

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Cc1cc(C)c(C#N)c(SCC(=O)OC(C)C)n1

MAR-TRE-a3327163-21
0.214

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

TRY-UNI-714a760b-14
0.214

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N#CCC(N)=O

MAK-UNK-4b073b5c-24
0.214

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C=CC(=O)N[C@@H](C(=O)Nc1cc(C#N)cnc1NCC)c1cncc(N)c1

SID-ELM-433ea7f3-1
0.213

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COc1ccc(C(=O)CSc2nc(C)ccc2C#N)cc1OC

MAR-TRE-0fda4e82-82
0.213

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CC(=O)Nn1cnc(=O)c(C#N)c1

MAR-TRE-3724962b-26
0.213

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CCOC(=O)C(C#N)C(=O)c1ccc(N)cc1

MAR-TRE-0fda4e82-80
0.213

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CCN(C(=O)c1cccc(-n2ncc(C#N)c2N)c1)C(C)CS(=O)(=O)CC

UNK-CYC-68f84b31-12
0.212

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

MAR-TRE-9d18ae8c-87
0.211

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N#Cc1cnc(SCC(=O)N2CCCC2)nc1N

MAR-TRE-6c5ef77a-8
0.211

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CC(C(N)=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

MAT-POS-281d2ee9-1
0.209

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CC(NC(=O)c1cncnc1)c1ccc(S(=O)(=O)N(C)C)cc1

MAR-TRE-66ac689e-3
0.208

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.208

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N#Cc1ccc2c(n1)S(=O)(=O)N2

ABI-SAT-aa268ad7-5
0.207

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CN(Cc1cnc(C#N)nc1)C(=O)CCl

MAK-UNK-72659d64-6
0.206

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COc1ccc2cc([C@H](C)C(=O)O)ccc2c1

EVA-UNK-a6bd3264-1
0.206

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C=CC(=O)NC(C(N)=O)c1cccnc1

NIM-UNI-bb9030bf-16
0.206

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CN(C(=O)CCl)c1cnc(C#N)nc1N(C)C(=O)CCl

MAK-UNK-72659d64-13
0.206

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C[C@H](C(=O)O)c1cc2[nH]c3ccc(Cl)cc3c2cn1

MAK-UNK-0d6072ac-11
0.205

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C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1nnc(Cl)cc12

MAK-UNK-0d6072ac-27
0.205

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CC[C@@H](C)NC(=O)c1cn(-c2ccc(NC(C)=O)cn2)cn1

MAR-TRE-67513f76-16
0.205

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Cc1nnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-26
0.205

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Cc1ccncc1NC(=O)C(C)c1cnn(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-75
0.205

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CC(NC(=O)c1cccc(-n2ncc(C#N)c2N)c1)C(F)(F)C(F)(F)F

UNK-CYC-68f84b31-15
0.205

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N#CCC(=O)c1ccc(N)cc1

MAR-TRE-1c920f6f-89
0.204

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N#Cc1ncc(NC(=O)CCl)cn1

MAK-UNK-72659d64-3
0.203

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CCOc1ccc(C(=O)CC#N)cc1

MAR-TRE-0fda4e82-97
0.203

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N#CCNC(=O)COc1ccc(Cl)cc1

MAR-TRE-6c5ef77a-57
0.203

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CC(=O)CSc1nsc(SCC(C)=O)c1C#N

MAR-TRE-a3327163-12
0.203

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

MAR-TRE-85681e92-35
0.203

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CC(=O)N(CC(N)=O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-92
0.203

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

MAR-TRE-92684b97-63
0.203

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COc1ccc([C@@H](C#N)N2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-77
0.203

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Cc1cccc([C@H](C)C(=O)Nc2ccn[nH]2)c1

JAG-UCB-cedd89ab-5
0.203

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Cc1ccncc1NC(=O)C(C)c1ccccc1

AHN-SAT-202241f6-1
0.203

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Cc1ccncc1NC(=O)C(C)c1ccccc1

TRY-UNI-714a760b-17
0.203

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CC(C)c1ccc(C(CC(=O)O)NC(=O)c2cncnc2)cc1

MAR-TRE-9d18ae8c-59
0.203

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N#Cc1ccc(CC(C#N)C(=O)Nc2cccnc2)cc1

MAR-TRE-2fd8122f-69
0.203

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CC(=O)Nc1ccc(-n2cnc(C(=O)NC(C)C)c2)nc1

MAR-TRE-9c797165-67
0.203

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CN(c1ccc(C#N)cn1)C1CCN(C(=O)CCl)CC1

VIK-SYN-9a3d118a-8
0.203

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C[C@H](C(=O)O)c1ccc2c3cc(Cl)ccc3n(C#N)c2c1

MAK-UNK-10dfa458-34
0.203

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C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1ncc(Cl)cc12

MAK-UNK-0d6072ac-8
0.203

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CC(C(=O)N1CCN(C(=O)CCl)CC1)c1ccccc1C#N

MAK-UNK-6ca90168-7
0.203

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CC(NC(=O)c1ccccc1OCC(N)=O)c1cnn(C)c1

BAR-COM-4e090d3a-62
0.203

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COC(=O)N[C@@H](C)C(=O)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1

UNK-CYC-68f84b31-42
0.203

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Cc1ccncc1NC(=O)C(C)c1cccc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-15
0.202

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CC(=O)Nc1ccc(-n2cnc(C(=O)N[C@H](C)c3ccc(C)cc3)c2)nc1

MAR-TRE-74c6519b-14
0.202

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CC(=O)Nc1ccc(-n2cnc(C(=O)N[C@H](C)c3ccc(F)cc3)c2)nc1

MAR-TRE-4b834d9a-38
0.202

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Discussion:

Contributor: Maksym Voznyy - Tue, 31 Mar 2020 04:04:20 +0000