Molecule Details

Molecular Properties
SMILES:
N#Cc1ncccn1
MW: 105.1
Fraction sp3: 0.0
HBA: 3
HBD: 0
Rotatable Bonds: 0
TPSA: 49.57
cLogP: 0.34828
Covalent Warhead: ✔️
Covalent Fragment:
Source
Enamine BB: EN300-43565
Enamine SCR: Z441820390
Mcule: MCULE-6290898514
MolPort: MolPort-000-153-735
N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.379

View
Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.379

View
Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.375

View
N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.375

View
CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.344

View
CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.344

View
COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.344

View
CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.333

View
COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.324

View
CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.324

View
N#Cc1nccc(-c2ccncn2)n1

MAK-UNK-ed378e62-11
0.310

View
N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.308

View
N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.306

View
N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.302

View
N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.300

View
N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.298

View
N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.290

View
N#Cc1nccc(Nc2ccncn2)n1

MAK-UNK-ed378e62-14
0.289

View
N#Cc1nccc(Cc2ccncn2)n1

MAK-UNK-ed378e62-12
0.283

View
N#Cc1nccc(Oc2ccncn2)n1

MAK-UNK-ed378e62-13
0.283

View
N#Cc1nccc(Sc2ccncn2)n1

MAK-UNK-ed378e62-16
0.283

View
N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.282

View
N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.282

View
N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.281

View
N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.279

View
CN(c1ccncn1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-15
0.277

View
N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.275

View
N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.275

View
N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.275

View
N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.273

View
N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.273

View
N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.273

View
N#Cc1ccc(CSc2ncccn2)cc1

MAR-TRE-14ce9fd6-29
0.273

View
N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.273

View
N#Cc1nccc(Oc2cccs2)n1

MAK-UNK-ed378e62-20
0.271

View
N#Cc1nccc(Cc2cccs2)n1

MAK-UNK-ed378e62-19
0.271

View
CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.268

View
N=C(S)c1ncccn1

AAR-POS-5507155c-3
0.267

View
N#Cc1nccc(NC(=O)CCl)n1

MAK-UNK-72659d64-1
0.267

View
CN(c1ccnc(C#N)n1)c1cccs1

MAK-UNK-ed378e62-22
0.265

View
COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.265

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

MAK-UNK-72659d64-3
0.262

View
CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.261

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

MAK-UNK-72659d64-7
0.256

View
N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.256

View
N#Cc1nccc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-1
0.250

View
CN(C(=O)CCl)c1ccnc(C#N)n1

MAK-UNK-72659d64-5
0.250

View
N#Cc1ccc(OCCSc2ncccn2)cc1

MAR-TRE-0fda4e82-62
0.250

View
N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.250

View
N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.250

View
N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.250

View
N#Cc1nccn1-c1cccs1

MAK-UNK-7732b35b-15
0.250

View
N#Cc1cccnc1NCc1ccncc1

MAR-TRE-a3327163-73
0.245

View
N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.245

View
N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.245

View
N#Cc1nccc(CNC(=O)CCl)n1

MAK-UNK-72659d64-4
0.245

View
N#Cc1ncc(CNC(=O)CCl)cn1

MAK-UNK-72659d64-2
0.244

View
CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.244

View
Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.242

View
Oc1ccccn1

AAR-POS-0daf6b7e-37
0.241

View
CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.240

View
CN(Cc1ccnc(C#N)n1)C(=O)CCl

MAK-UNK-72659d64-8
0.235

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

MAK-UNK-72659d64-6
0.234

View
N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.231

View
N#CC1=NCC1

ABI-SAT-95eab675-4
0.222

View
N#Cc1cccnc1NCc1cccnc1

MAR-TRE-0fda4e82-32
0.220

View
N#Cc1nncs1

MAK-UNK-987948f6-14
0.219

View
N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.214

View
N#Cc1ccccc1OCCCCSc1ncccn1

MAR-TRE-14ce9fd6-3
0.214

View
N#Cc1ncc(Nc2cccs2)[nH]1

MAK-UNK-7732b35b-24
0.213

View
N#Cc1nc(NC(=O)CCl)cc(NC(=O)CCl)n1

MAK-UNK-72659d64-10
0.209

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

MAK-UNK-9955b1f3-5
0.208

View
N#Cc1ncc(CNC(=O)CCl)c(CNC(=O)CCl)n1

MAK-UNK-72659d64-11
0.208

View
CSc1nc(N)nc(SCc2ccccn2)c1C#N

MAR-TRE-a3327163-31
0.207

View
N#Cc1nc(O)c[nH]1

MAK-UNK-7732b35b-3
0.206

View
CN(c1nccnc1C#N)S(C)(=O)=O

DRV-UNK-7620afc8-1
0.205

View
N#Cc1ncnc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-2
0.204

View
N#Cc1cccnc1SCC(=O)Nc1ccccc1

MAR-TRE-1c920f6f-42
0.203

View
CC1CCN(C(=O)CSc2ncccc2C#N)CC1

MAR-TRE-1c920f6f-10
0.200

View
CN(C(=O)CCl)c1cc(N(C)C(=O)CCl)nc(C#N)n1

MAK-UNK-72659d64-14
0.200

View
N#Cc1ncc(-c2cccs2)[nH]1

MAK-UNK-7732b35b-14
0.200

View
N#Cc1cccnc1SCC(=O)Nc1ccc(Br)cc1

MAR-TRE-1c920f6f-47
0.197

View
N#Cc1cccnc1SCC(=O)Nc1ccccc1O

MAR-TRE-1c920f6f-3
0.197

View
N#Cc1cccnc1NS(=O)(=O)Cc1ccccc1

NAU-LAT-445f63e5-4
0.196

View
N#Cc1ccccc1COC(=O)c1ccccn1

MAR-TRE-14ce9fd6-87
0.196

View
CN(Cc1cnc(C#N)nc1CN(C)C(=O)CCl)C(=O)CCl

MAK-UNK-72659d64-15
0.196

View
N#Cc1ncc(NC(=O)CCl)c(NC(=O)CCl)n1

MAK-UNK-72659d64-9
0.196

View
N#Cc1c[nH]nc1Cc1cccnc1

STE-UNK-dfade101-1
0.196

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

MAK-UNK-9955b1f3-17
0.196

View
N#Cc1nccn1-c1ccsc1

MAK-UNK-7732b35b-17
0.196

View
N#Cc1cccnc1SCC(=O)Nc1nccs1

MAR-TRE-a3327163-15
0.194

View
N#CC1=NNC1O

ABI-SAT-95eab675-2
0.194

View
N#CC1=NCC1F

ABI-SAT-95eab675-3
0.194

View
N#Cc1cccnc1SCC(=O)NC1CCCCC1

MAR-TRE-14ce9fd6-1
0.194

View
Cc1cc(C(=O)CSc2ncccc2C#N)c(C)n1C

MAR-TRE-6c5ef77a-93
0.194

View
N#Cc1cccnc1SCC(=O)Nc1ccc(F)cc1

MAR-TRE-6c5ef77a-66
0.194

View
Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.194

View
N#Cc1nc(CNC(=O)CCl)cc(CNC(=O)CCl)n1

MAK-UNK-72659d64-12
0.191

View
CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.190

View
CS(=O)(=O)Nc1ccc(Oc2ncccc2C#N)cc1

IND-SYN-6c8299e8-11
0.190

View
N#CC1=NC=CC(N2CCN(C3=CC=NC(C#N)=N3)CC2)=N1

0.333

View
N#CC1=NC=C(OCC2=CC=CC=N2)C=N1

0.318

View
N#CC1=CC=CC(SC2=NC=CC=N2)=C1

0.317

View
N#CC1=NC=CC(N2CCN(C3=NC=CC=N3)CC2)=N1

0.312

View
N#CC1=CC=C(SC2=NC=CC=N2)C=C1

0.308

View
N#CC1=NN(CCNC2=NC=CC=N2)C=N1

0.304

View
N#CC1=NC=CC(N2C3CCC2CC3)=N1

0.302

View
CC1=CC=CN=C1COC1=CN=C(C#N)N=C1

0.298

View
N#CC1=NC=CC(SC2=CC=CC=C2)=N1

0.295

View
N#CC1=NC(N2C[C@H](O)[C@H](O)C2)=CC=N1

0.295

View
N#CC1=NC=CC(N2CCCN(C3=CC=NC(C#N)=N3)CC2)=N1

0.295

View
N#CC1=NC=CC(N2CCCCCC2)=N1

0.295

View
N#CC1=NC=CC(NCCCNC2=NC=CC=N2)=N1

0.294

View
N#CC1=NC=CC(N2CCC(C3=NC=CC=N3)CC2)=N1

0.294

View
N#CC1=NC(N2C[C@H](F)[C@H](F)C2)=CC=N1

0.289

View
CC1CN(C2=CC=NC(C#N)=N2)CC1C

0.289

View
N#CC1=NC=CC(N2CCCCCCC2)=N1

0.289

View
N#CC1=NC=CC(N2CCCCCCCC2)=N1

0.289

View
N#CC1=NC=CC(N2CC(OC3=NC=CC=N3)C2)=N1

0.288

View
N#CC1=NC=CC(N2CCCC2C2=NC=CC=N2)=N1

0.288

View
N#CC1=NC=CC(NCCNC2=CC=CC=N2)=N1

0.286

View
N#CC1=NC=CC(N2CCN(C3=CC=CC=N3)CC2)=N1

0.286

View
N#CC1=NC=C(OCC2=CC=CN=C2Cl)C=N1

0.286

View
N#CC1=NC=CC(NCCCOC2=NC=CC=N2)=N1

0.283

View
N#CC1=NC=CC(N2CC3=CC=CC=C3C2)=N1

0.283

View
N#CC1=CC=CC(C#N)=C1N1CCN(C2=NC=CC=N2)CC1

0.283

View
N#CC1=NC=CC(NCC2=CC=CC=N2)=N1

0.280

View
N#CC1=CC=C(OC2=CC=C(OC3=NC=CC=N3)C=C2)C=C1

0.279

View
N#CC1=CC=C(CNC2=NC=CC=N2)C=C1

0.279

View
N#CC1=NC=CC(SCCCCSC2=CC=NC(C#N)=N2)=N1

0.279

View
N#CC1=NC=C(OCCOC2=CC=CC=C2)C=N1

0.279

View
N#CC1=NC=C(OCOC2=CC=CC=C2)C=N1

0.279

View
N#CC1=NC=CC(NCCCCNC2=CC=NC(C#N)=N2)=N1

0.279

View
N#CC1=NC=CC(NCCCNC2=CC=NC(C#N)=N2)=N1

0.279

View
CC1CN(C2=CC=NC(C#N)=N2)CCN(C2=CC=NC(C#N)=N2)C1

0.277

View
N#CC1=NC=CC(N2CC(C3CC3)C2)=N1

0.277

View
N#CC1=NC=CC(NCC2=CC=CC=C2)=N1

0.277

View
N#CC1=CC=CN=C1N1CCN(C2=NC=CC=C2C#N)CC1

0.275

View
N#CC1=CC=C(CSC2=NC=CC=N2)C=C1

0.273

View
N#CC1=CC=C(NCC2=NC=CC=N2)C=C1

0.273

View
CC1CC(C)CN(C2=CC=NC(C#N)=N2)C1

0.271

View
C[C@H]1CN(C2=CC=NC(C#N)=N2)C[C@@H](C)N1

0.271

View
N#CC1=NC=CC(NCCCCNC2=CC=CC=N2)=N1

0.269

View
N#CC1=NC=CC(NC2CCN(C3=NC=CC=N3)CC2)=N1

0.268

View
CC(NC1=NC=CC=N1)C1=CC=C(C#N)C=C1

0.267

View
CC(=CC1=CC=C(C#N)C=C1)C1=NC=CC=N1

0.267

View
CN(CC1=CC=C(C#N)C=C1)C1=NC=CC=N1

0.267

View
N#CC1=CC=C(SC2=NC=CC=N2)C(F)=C1

0.267

View
N#CC1=NC=CC(SCC2=CC=CC=C2)=N1

0.265

View
N#CC1=NC(N2CC3C4CCC(CC4)C3C2)=CC=N1

0.265

View
CC1CN(C2=CC=NC(C#N)=N2)CC(C)S1

0.265

View
N#CC1=NC=CC(N2CCC3=CC=CC=C3CC2)=N1

0.265

View
N#CC1=NC=CC(N2C[C@H]3CC=CC[C@H]3C2)=N1

0.265

View
N#CC1=NC(F)=CC=C1OC1=NC=CC=N1

0.261

View
N#CC1=CC=C(NC(=O)C2=NC=CC=N2)C=C1

0.261

View
N#CC1=CC=C(S(=O)(=O)NC2=NC=CC=N2)C=C1

0.261

View
CC(SC1=NC=CC=N1)C1=CC=C(C#N)C=C1

0.261

View
N#CC1=CC=C(OC(=O)C2=NC=CC=N2)C=C1

0.261

View
N#CC1=CC=C(C(=O)NC2=NC=CC=N2)C=C1

0.261

View
N#CC1=CC(F)=C(CNC2=NC=CC=N2)C(F)=C1

0.261

View
N#CC1=CC=C(C=NNC2=NC=CC=N2)C=C1

0.261

View
N#CC1=NC(N2CCCN(C3=CC=CC=N3)CC2)=CC=N1

0.259

View
N#CC1(NC(=O)C2=NC=CC=N2)CC1

0.256

View
N#CC1=CC=C(C2=NC=CC=C2O)C=C1

0.256

View
N#CC1=CC=C(OC2=NC=CC=N2)C(F)=C1

0.255

View
N#CC1=CC=C(OC2=NC=CC=N2)C(Cl)=C1

0.255

View
CC1=CC(C#N)=CC=C1OC1=NC=CC=N1

0.255

View
N#CC1=CC=C(OC2=NC=CC=N2)C(I)=C1

0.255

View
N#CC1=CC=C(N2CCN(C3=NC=CC=N3)CC2)C=C1

0.255

View
N#CC1=CC=C(Cl)C=C1OC1=NC=CC=N1

0.255

View
N#CC1=CC=C(CSC2=NC=CC=N2)N=C1

0.255

View
N#CC1=CC(Br)=CC=C1OC1=NC=CC=N1

0.255

View
N#CC1=C(OC2=NC=CC=N2)C=CC=C1F

0.255

View
N#CC1=C(OC2=NC=CC=N2)C=CC=C1Cl

0.255

View
N#CC1=CC=CC=C1CSC1=NC=CC=N1

0.255

View
CN(C)CCCN(CCCN(C)C)C1=CC=NC(C#N)=N1

0.255

View
COC1=CC(C#N)=CC=C1OC1=NC=CC=N1

0.250

View
N#CC1=CC=C(S(=O)(=O)NNC2=NC=CC=N2)C=C1

0.250

View
N#CC1=CC=C(C2=NN=C(C3=NC=CC=N3)O2)C=C1

0.250

View
CN(C(=O)C1=NC=CC=N1)C1=CC=C(C#N)C=C1

0.250

View
N#CC1=CC=CC(CNC2=NC=CC=N2)=C1

0.250

View
N#CC1=NC=CC(N2CC3CN(C4=CC=CC=C4)CC3C2)=N1

0.245

View
N#CC1=CC(F)=C(C(=O)NC2=NC=CC=N2)C(F)=C1

0.245

View
N#CC1=CC=C(C(=O)NNC(=O)C2=NC=CC=N2)C=C1

0.245

View
N#CC1=CC=CC(CSC2=NC=CC=N2)=C1

0.245

View
N#CC1=CC(F)=C(N2CCN(C3=NC=CC=N3)CC2)C(F)=C1

0.245

View
N#CC1=CC=C(NCCNC2=NC=CC=N2)N=C1

0.245

View
COC1=CC(OC2=NC=CC=N2)=CC=C1C#N

0.245

View
N#CC1=CC=C(NC(=O)C2=NC=CC=N2)N=C1

0.245

View
N#CC1=CC=C(NNC(=O)C2=NC=CC=N2)C=C1

0.245

View
N#CC1=CC(Cl)=C(N2CCN(C3=NC=CC=N3)CC2)C(Cl)=C1

0.245

View
N#CC1=CC=C(NCCCNC2=NC=CC=N2)C=C1

0.245

View
N#CC1=CC=C(OC2=NC=CC=N2)C2=CC=CC=C12

0.240

View
N#CC1=CC=C(COC(=O)C2=NC=CC=N2)C=C1

0.240

View
N#CC1=CC=C(C(=O)CSC2=NC=CC=N2)C=C1

0.240

View
N#CC1=CC=C(N2CCN(C3=NC=CC=N3)CC2)N=C1

0.240

View
N#CC1=CC=C(OC2=CC=C(NC3=NC=CC=N3)C=C2)C=C1

0.240

View
N#CC1=CC=NC(N2CCN(C3=NC=CC=N3)CC2)=C1

0.235

View
N#CC1=CC=C(NC2=CC=C(NC3=NC=CC=N3)C=C2)N=C1

0.235

View
N#CC1=CC=C(CNC2=NC=CC=C2C#N)C=C1

0.216

View
N#Cc1ncccn1

1.000

View
Cc1ncccn1

0.333

View


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