Molecule Details

PET-SGC-f147f0b6-1 View Submission
CCNc1ncc(C#N)cc1Cc1nnc(C)s1
Molecular Properties
SMILES:
CCNc1ncc(C#N)cc1Cc1nnc(C)s1
MW: 259.338
Fraction sp3: 0.33
HBA: 6
HBD: 1
Rotatable Bonds: 4
TPSA: 74.49
cLogP: 2.1358
Covalent Warhead: ✔️
Covalent Fragment: ✗

Cc1nnc(CN2CCC=C(F)C2)s1

AAR-POS-d2a4d1df-8

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5

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CCNc1ncc(C#N)cc1CCC(=N)N

PET-SGC-9a4d8c0f-1
0.500

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CCNc1ncc(C#N)cc1Cc1cc2c(cn1)CNC2=O

MAK-UNK-516d8086-20
0.449

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CCNc1ncc(C#N)cc1CCNS(C)(=O)=O

PET-SGC-90aed325-1
0.433

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CCNc1ncc(C#N)cc1CCNS(C)(=O)=O

BEN-DND-362d364a-6
0.433

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CCNc1ncc(C#N)cc1CNc1ccno1

JAN-UNI-2e92c4b1-4
0.429

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CCNc1ncc(C#N)cc1Cc1ccc2c(c1)C(=S)NC2

MAK-UNK-516d8086-9
0.418

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CCNc1ncc(C#N)cc1Cc1ccc2c(c1)C(=O)CC2

MAK-UNK-516d8086-5
0.418

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CCNc1ncc(C#N)cc1Cc1cnc2c(c1)C(=O)NC2

MAK-UNK-516d8086-21
0.418

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CCNc1ncc(C#N)cc1Cc1ccc2c(c1)C(=O)[N+]C2

MAK-UNK-516d8086-13
0.412

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CCNc1ncc(C#N)cc1Cc1ccc2c(c1)C(=O)NC2

GAB-REV-df64cf17-19
0.407

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CCNc1ncc(C#N)cc1Cc1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-3
0.407

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CCNc1ncc(C#N)cc1Cc1ccc2c(n1)C(=O)NC2

MAK-UNK-516d8086-19
0.407

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CCNc1ncc(C#N)cc1CN1CCC(O)CC1

PET-SGC-39d74636-2
0.403

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CCNc1ncc(C#N)cc1CNc1cc(O)no1

JAN-UNI-2e92c4b1-5
0.403

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CCNc1ncc(C#N)cc1CN1CCC(O)CC1

JAN-UNI-2e92c4b1-3
0.403

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CCNc1ncc(C#N)cc1CN1CCN(C(C)=O)CC1

JAN-GHE-fd8d85a5-1
0.397

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CCNc1ncc(C#N)cc1Cc1cc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)ccc1C

THO-SYG-98fc3427-4
0.396

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CCNc1ncc(C#N)cc1CCc1cccc(C(N)=O)c1

GAB-REV-df64cf17-1
0.380

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CCNc1ncc(C#N)cc1Cc1cc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)ccc1CO

THO-SYG-98fc3427-7
0.379

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CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1

DAR-DIA-fb20be43-4
0.377

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CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1

PAU-UNI-52c0427f-1
0.377

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CCNc1ncc(C#N)cc1CN1C[C@H]2CN(C(C)=O)C[C@H]2C1

JAN-GHE-fd8d85a5-5
0.377

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CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1

BRU-LEF-ae0885ba-1
0.377

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CCNc1ncc(C#N)cc1CC(=O)Nc1cnccc1C

TRY-UNI-1fd04853-1
0.375

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CCNc1ncc(C#N)cc1CC(=O)Nc1cnccc1C

PET-SGC-175e168c-1
0.375

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CCNc1ncc(C#N)cc1CN1CC2(C1)CN(C(C)=O)C2

JAN-GHE-fd8d85a5-4
0.372

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CCNc1ncc(C#N)cc1CNS(=O)(=O)c1ccc(F)cc1

GAB-REV-df64cf17-9
0.372

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CCNc1ncc(C#N)cc1CCc1cnc2ccccc2n1

GAB-REV-df64cf17-21
0.362

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CCNc1ncc(C#N)cc1CN1CCCN(C(C)=O)CC1

JAN-GHE-fd8d85a5-6
0.362

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CCNc1ncc(C#N)cc1CNc1nc2ccccc2o1

GAB-REV-df64cf17-15
0.358

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CCNc1ncc(C#N)cc1CC1CCN(C(=O)CCl)CC1

NIR-THE-0d6461ce-6
0.358

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Cc1nnc(Cc2cc(C#N)ccc2CNC(=O)N2CCOCC2)s1

SAD-SAT-f25ee457-9
0.356

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CCNc1ncc(C#N)cc1CC1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-37
0.353

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CCNc1ncc(C#N)cc1CCc1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-25
0.349

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CCNc1ncc(C#N)cc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-22
0.345

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CCNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-2
0.342

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CCNc1ncc(C#N)cc1N(C)c1ccc2nc(C)sc2c1

GAB-REV-df64cf17-11
0.337

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CCNc1ncc(C#N)cc1[C@@H]1CCC[C@@H]1C(N)=O

PET-SGC-34dcf0dc-1
0.325

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CCNc1ncc(C#N)cc1CCc1cc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)ccc1CO

THO-SYG-98fc3427-6
0.320

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CCNc1ncc(C#N)cc1NCc1c[nH]c2ccccc12

GAB-REV-df64cf17-18
0.318

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CCNc1ncc(C#N)cc1NC(=O)Nc1ccccc1

PET-SGC-0f1d26ed-1
0.316

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CCNc1ncc(C#N)cc1CCc1cc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)ccc1C

THO-SYG-98fc3427-5
0.316

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CCNc1ncc(C#N)cc1C(=O)Nc1cnccc1C

SAD-SAT-cefd50cc-10
0.313

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N#Cc1cnc(NCCl)c(Cc2ccc3c(c2)C(=O)NC3)c1

MAK-UNK-516d8086-10
0.310

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N#Cc1cnc(NCF)c(Cc2ccc3c(c2)C(=O)NC3)c1

MAK-UNK-516d8086-11
0.307

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.306

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CCNc1ncc(C#[N+2])cc1Cc1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-17
0.303

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CCNc1ncc(C#N)cc1NC(=O)Nc1cnccc1C

TRY-UNI-1fd04853-2
0.301

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CCNc1ncc(C#N)cc1N(C)c1nc(-c2ccccc2)cs1

GAB-REV-df64cf17-16
0.299

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CC(=O)NCCNCc1cc(C#N)cnc1NC1CC1

JAN-GHE-fd8d85a5-11
0.296

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CCNc1ncc(C#N)cc1Oc1nc(-c2ccc(F)cc2)cs1

GAB-REV-df64cf17-8
0.295

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CC(=O)NCc1c[nH]c2c(Cc3nnc(C)s3)cc(F)cc12

SCO-VAN-260d9628-7
0.294

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CCNc1ncc(C#N)cc1N(C)c1ccc(S(N)(=O)=O)cc1

GAB-REV-df64cf17-17
0.293

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CNc1ncc(C#N)cc1Cc1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-1
0.291

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CCNc1ncc(C#N)cc1C(=O)NCc1ccc2cn[nH]c2c1

GAB-REV-df64cf17-7
0.290

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CCNc1ncc(C#N)cc1OCc1ccc2[nH]ncc2c1

GAB-REV-df64cf17-3
0.287

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

SID-ELM-433ea7f3-1
0.287

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CCNc1ncc(C#N)cc1NC(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-1
0.286

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CCNc1ncc(C#N)cc1C(c1ccc(Br)s1)N1CCN(C(=O)CCl)CC1

PAU-WEI-f734c343-3
0.284

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CCNc1ncc(C#N)cc1NCc1ccc2[nH]ncc2c1

GAB-REV-df64cf17-2
0.284

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CCNc1ncc(C#N)cc1NCCc1ccc2ncoc2c1

GAB-REV-df64cf17-22
0.284

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Cc1nnc(Cc2nccc3ccc(S(N)(=O)=O)cc23)s1

NAU-LAT-42d4957e-6
0.284

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CNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-1
0.284

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CCNc1ncc(C#N)cc1Oc1c(C)n(C)n(-c2ccccc2)c1=O

GAB-REV-df64cf17-14
0.283

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CCNc1ncc(C#N)cc1NC1CCN(C(=O)CCl)CC1

NIR-THE-0d6461ce-7
0.279

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CCNc1ncc(C#N)cc1Nc1ccc2[nH]ccc2c1

GAB-REV-df64cf17-13
0.279

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CCNc1ncc(C#N)cc1-c1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-7
0.279

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CCNc1ncc(C#N)cc1NCCc1ccc2cn[nH]c2c1

GAB-REV-df64cf17-6
0.278

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CS(=O)(=O)NCc1cc(C#N)cnc1N

MAR-UNI-9d4da90d-2
0.278

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CCNc1ncc(C#N)cc1N(CCC(=N)N)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-8
0.277

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CCNc1ncc(C#N)cc1N(C)Cc1ccc2[nH]ncc2c1

GAB-REV-df64cf17-4
0.275

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Cc1nnc(C#N)s1

ABI-SAT-aa268ad7-11
0.273

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CCNc1ncc(C#N)cc1N(C)c1cn(C(C)=O)c2ccccc12

GAB-REV-df64cf17-10
0.272

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CCNc1ncc(C#N)cc1CCN[C@H]1CN(C(C)=O)CCN1S(=O)(=O)c1cccc(Cl)c1

BEN-DND-362d364a-3
0.271

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CCNc1ncc(C#N)cc1OCc1ccc2[nH]ccc2c1

GAB-REV-df64cf17-12
0.270

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CC(=O)NCCc1c[nH]c2c(Cc3nnc(C)s3)cc(F)cc12

ASH-UNK-40b46b30-5
0.270

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CCNc1ncc(C#N)cc1Nc1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-18
0.267

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C=CC(=O)N[C@@H](C(=O)Nc1cc(C#N)cnc1NCC)c1cc(N)cnc1F

SID-ELM-433ea7f3-2
0.260

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CCNc1ncc(C#N)cc1N(CN1CCNCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-13
0.260

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CCCc1ncc(C#N)cc1Cc1ccc2c(c1)C(=O)CC2

MAK-UNK-516d8086-32
0.258

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CCNc1ncc(C#N)cc1NCc1ccc2c(c1)C(=O)NC2

GAB-REV-df64cf17-20
0.258

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CCCc1ncc(C#N)cc1Cc1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-8
0.256

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CCNc1ncc(C#N)cc1C(c1cccc(Cl)c1)N1CCN(C(=O)CCl)CC1

MED-COV-4280ac29-34
0.255

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CCNc1ncc(C#N)cc1N(CN1CCC(C)CC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-23
0.252

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Cc1nnc(SCc2ccc(C#N)cc2)s1

MAR-TRE-14ce9fd6-55
0.250

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C[C@H](O)N1CCN(Cc2cc(C#N)cnc2[NH])CC1

JOH-UNK-14e6adc5-6
0.247

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Cc1nnc(CC(=O)Nc2cccnc2)s1

ALE-HEI-f28a35b5-5
0.247

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C=CC(=O)N[C@@H](C(=O)Nc1cc(C#N)cnc1NCC)c1c[nH]c2ncccc12

SID-ELM-433ea7f3-3
0.245

View
CCNc1ncc(C#N)cc1N(CN1CCOCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-4
0.245

View
CCNc1ncc(C#N)cc1N(CN1CCN(C)CC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-15
0.245

View
Cc1nnc(CC(=O)Nc2cnccc2C)s1

ALE-HEI-f28a35b5-3
0.244

View
CCNc1ncc(C#N)cc1N(CN1CCC(O)CC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-6
0.243

View
C=CC(=O)N[C@@H](C(=O)Nc1cc(C#N)cnc1NCC)c1c(F)[nH]c2ncccc12

SID-ELM-433ea7f3-4
0.241

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CCNc1ncc(C#N)cc1N(CC1CCCCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-21
0.240

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CCNc1ccc(C#N)cc1CCNS(C)(=O)=O

ANT-DIA-b7f58f21-8
0.234

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CCNc1ccc(C#N)cc1CCNS(C)(=O)=O

ROB-UNI-b2e39629-1
0.234

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CCNc1ncc(C#N)cc1N(CCC1CCCCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-19
0.233

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CCNc1ncc(C#N)cc1N(CCN1CCCOCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-11
0.232

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CCNc1ccc(C#N)cc1NC(=O)Nc1ccccc1

PET-SGC-0f1d26ed-2
0.232

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CCNc1ncc(C#N)cc1N(CCN1CCN(C)CC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-29
0.231

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Discussion:

Contributor: PETER BROWN, SGC, Univ Toronto - Fri, 27 Mar 2020 15:12:09 +0000