Molecule Details

Molecular Properties
SMILES:
Cc1nnc(CN2CCC=C(F)C2)s1
MW: 213.281
Fraction sp3: 0.56
HBA: 4
HBD: 0
Rotatable Bonds: 2
TPSA: 29.02
cLogP: 1.90562
Covalent Warhead:
Covalent Fragment:
Source
Enamine SCR: Z1619978933
Enamine REAL: Z1619978933
Enamine Extended REAL: s_2230____8251980____8265382
Mcule: MCULE-2554776867
MolPort: MolPort-042-697-238
CS(=O)(=O)NCCc1ccc(-c2nnc(CN3CCC=C(F)C3)s2)cc1

MAK-UNK-8145c7a0-12
0.455

View
CS(=O)(=O)NC(Cc1ccccc1)c1nnc(CN2CCC=C(F)C2)s1

MAK-UNK-8145c7a0-8
0.443

View
CS(=O)(=O)NCC(c1ccccc1)c1nnc(CN2CCC=C(F)C2)s1

MAK-UNK-8145c7a0-9
0.443

View
O=S(=O)(Cc1nnc(CN2CCC=C(F)C2)s1)NCCc1ccccc1

MAK-UNK-8145c7a0-1
0.436

View
O=S(=O)(NCCc1ccccc1)c1nnc(CN2CCC=C(F)C2)s1

MAK-UNK-8145c7a0-2
0.430

View
CS(=O)(=O)NCCc1cccc(-c2nnc(CN3CCC=C(F)C3)s2)c1

MAK-UNK-8145c7a0-11
0.429

View
CS(=O)(=O)NCCc1ccccc1-c1nnc(CN2CCC=C(F)C2)s1

MAK-UNK-8145c7a0-10
0.427

View
O=C(Nc1ccccc1)Nc1ccc(-c2nnc(CN3CCC=C(F)C3)s2)nc1

MAK-UNK-ae34c249-3
0.405

View
O=C(Nc1ccc(-c2nnc(CN3CCC=C(F)C3)s2)cc1)Nc1cccnc1

MAK-UNK-ae34c249-7
0.395

View
O=C(Nc1cccnc1)Nc1cccc(-c2nnc(CN3CCC=C(F)C3)s2)c1

MAK-UNK-ae34c249-2
0.374

View
Cc1nnc(CN2CCC(S(=O)(=O)NCCc3ccccc3)=C(F)C2)s1

MAK-UNK-8145c7a0-5
0.370

View
O=C(Nc1cccnc1)Nc1ccccc1-c1nnc(CN2CCC=C(F)C2)s1

MAK-UNK-ae34c249-1
0.370

View
O=C(Nc1ccccc1)Nc1cnccc1-c1nnc(CN2CCC=C(F)C2)s1

MAK-UNK-ae34c249-4
0.370

View
Cc1nnc(CN2CC(F)=CC(S(=O)(=O)NCCc3ccccc3)C2)s1

MAK-UNK-8145c7a0-6
0.345

View
Cc1nnc(CN2CCC=C(F)C2S(=O)(=O)NCCc2ccccc2)s1

MAK-UNK-8145c7a0-4
0.322

View
Cc1nnc(CN2CC(F)=CCC2S(=O)(=O)NCCc2ccccc2)s1

MAK-UNK-8145c7a0-7
0.310

View
Cc1nnc(CN2CCCc3ccc(S(N)(=O)=O)cc32)s1

NAU-LAT-42d4957e-4
0.308

View
Cc1nnc(C(N2CCC=C(F)C2)S(=O)(=O)NCCc2ccccc2)s1

MAK-UNK-8145c7a0-3
0.287

View
COC1=C(F)CN(Cc2nnc(C)s2)c2cc(S(N)(=O)=O)ccc21

SAD-SAT-cefd50cc-8
0.282

View
Cc1nnc(C(C(=O)Nc2cnccc2C)N2CCC=C(F)C2)s1

TRY-UNI-9f475305-4
0.276

View
Cc1nnc(CN2C3CCc4ccc(S(N)(=O)=O)cc4[N+]32C)s1

SAD-SAT-cefd50cc-9
0.256

View
Cc1nnc(C2CC[C@H](C(N)=O)C3CC=C(F)CN23)s1

SAD-SAT-cefd50cc-3
0.253

View
Cc1nnc(Cn2c(C3CCC(=O)N3)nnc2N2CCNC(=O)C2)s1

KUS-THE-322b9b63-22
0.250

View
Cc1nnc(CC(=O)Nc2cccnc2)s1

ALE-HEI-f28a35b5-5
0.233

View
Cc1nnc(CCN2CCCc3ccc(S(N)(=O)=O)cc32)s1

PET-SGC-c4a91520-1
0.233

View
Cc1nnc(CC(=O)Nc2cnccc2C)s1

ALE-HEI-f28a35b5-3
0.230

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

SCO-VAN-260d9628-7
0.224

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

SAD-SAT-f25ee457-9
0.217

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

ASH-UNK-40b46b30-5
0.216

View
CCNc1ncc(C#N)cc1Cc1nnc(C)s1

PET-SGC-f147f0b6-1
0.211

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

NAU-LAT-42d4957e-6
0.210

View
Cc1nnc(N2CC(F)=CCC23CC2(CCN(c4cnccn4)C2)CO3)s1

ABI-SAT-62b2a540-1
0.206

View
Cc1nc(CN2CCN(C(=O)CCl)CC2)cs1

SAD-SAT-5b1897b2-2
0.203

View
Cc1nnc(SCC(=O)Nc2sccc2C#N)s1

MAR-TRE-a3327163-50
0.198

View
Cc1nnc(C#N)s1

ABI-SAT-aa268ad7-11
0.185

View
Cc1nnc(SCc2ccc(C#N)cc2)s1

MAR-TRE-14ce9fd6-55
0.183

View
Cc1nn(C)c(Cl)c1CN1CCN(c2nnc(C(F)(F)F)s2)CC1

MAT-POS-ea426761-40
0.181

View
Cc1nnc(SCC#N)s1

MAR-TRE-6c5ef77a-78
0.177

View
Cc1nnc(CC(C(=O)Nc2c[nH]c3ccccc23)C(C)CCCc2ccc(S(N)(=O)=O)cc2)s1

WAL-WAB-c1441da0-2
0.177

View
CCCN1CCc2nc(NC(=O)c3ccc(C(=O)OC)cc3)sc2C1

MAT-POS-b5746674-28
0.176

View
O=S(=O)(c1c(F)cccc1F)N1CCN(CB(O)O)CC1

JAG-SYN-9c2cd0bd-15
0.176

View
Cc1nnc(CC(C(=O)NC2=CN=C3C=CC=CC23)C(C)CCCc2ccc(S(N)(=O)=O)cc2)s1

WAL-WAB-9cbe20c2-2
0.175

View
Cc1nnc(SCC(=O)Nc2ccc(C#N)cc2)s1

MAR-TRE-0fda4e82-81
0.175

View
Cc1nc(CCNC(=O)c2cncnc2)sc1C(=O)O

MAR-TRE-e82e6c98-75
0.173

View
Cc1nnc(NC(=O)Cc2cccc(Cl)c2F)s1

JAG-UCB-a3ef7265-10
0.173

View
O=S(=O)(c1c(F)cccc1F)N1CCc2sccc2C1

JAG-SYN-9c2cd0bd-10
0.169

View
Cc1sc(CNC(=O)c2cncnc2)nc1C(=O)O

MAR-TRE-e82e6c98-68
0.169

View
O=C(NCCN1CCS(=O)(=O)CC1)c1cncnc1

MAR-TRE-e82e6c98-47
0.167

View
O=C(Cc1cncnc1)CN1CCNCC1

MAK-UNK-748f8b7a-1
0.167

View
CCC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-7
0.167

View
Cc1nc2c(c(=O)n1C)CN(Cc1cc(O)c3cc(F)ccc3n1)C2

MAR-TRE-c8530538-46
0.167

View
Cc1ccc(C(=O)NCCN2CCOCC2)cc1C

MAR-LAB-ca4662a6-5
0.165

View
CC(=O)C1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-15
0.164

View
Cc1nnc(C(C(=O)Nc2cnccc2C)N2CCCC(F)C2)s1

PET-SGC-01d224dd-1
0.163

View
Cc1nnc(C(C(=O)Nc2cnccc2C)N2CCCC(F)C2)s1

TRY-UNI-9f475305-5
0.163

View
CC(=O)N1CCN(Cc2ccc(-c3cc(C)ncn3)c(F)c2Cl)CC1

BEN-VAN-c986b20b-13
0.163

View
CNCCN1C=C(F)CC(C2(c3ncc(C)s3)CC2)C1

DAR-DIA-a80d16a0-9
0.163

View
CCC(=O)N1CCN(Cc2ccccc2CN2CCN(C(=O)C(O)F)CC2)CC1

JON-UIO-066ce08b-11
0.163

View
O=S(=O)(c1c(F)cccc1F)N1CCN(CCCl)CC1

JAG-SYN-9c2cd0bd-11
0.162

View
Cn1cc(N2CCCC2C(N)=O)c(CN2CCN(C(=O)CCl)CC2)n1

TAM-UNI-d1c3dd9f-2
0.161

View
O=C(CCl)N1CCN(Cc2ncc(Cc3ccccc3)s2)CC1

MED-COV-4280ac29-8
0.161

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

MAR-TRE-6c5ef77a-26
0.161

View
O=C(CCl)N1CCN(Cc2nc(-c3cccs3)no2)CC1

NAU-LAT-64f4b287-3
0.161

View
O=C(NC1(C(=O)O)CCN(Cc2ccccc2)C1)c1cncnc1

MAR-TRE-66ac689e-7
0.161

View
CC(=O)N1CCN(Cc2ccc(-c3cc(C)ncn3)c(F)c2)CC1

BEN-VAN-c986b20b-2
0.161

View
CC(=O)N1CCN(Cc2ccc(-c3cc(C)nc(F)n3)c(F)c2)CC1

BEN-VAN-c986b20b-16
0.161

View
CCNc1ccc(F)cc1CN1CCN(C(C)=O)CC1

JAN-GHE-fd8d85a5-10
0.160

View
CC(=O)N1CCN(Cc2ccc(-c3ncnc(C)c3C)c(F)c2)CC1

BEN-VAN-c986b20b-15
0.159

View
Cc1ncc(C2(N3CCN(C(=O)CCl)CC3)CCCCC2)s1

WAR-XCH-79d12f6e-9
0.159

View
Cc1ncc(CO)c(CN2CCc3nc(C)n(C)c(=O)c3CC2)c1O

MAR-TRE-c8530538-57
0.158

View
O=C(Cc1cncnc1)NCN1CCNCC1

MAK-UNK-748f8b7a-5
0.158

View
O=C(CCl)N1CCN(Cc2ncc(Cc3ccsc3)s2)CC1

MAK-UNK-e4a48a85-20
0.157

View
CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-6435e6c2-3
0.157

View
Cc1nc2c(c(=O)[nH]1)CCN(Cc1cc(O)c3cccc(F)c3n1)CC2

MAR-TRE-c8530538-3
0.157

View
CN1CCN(C(=O)Cc2c(F)[nH]c3nccnc23)CC1

SID-ELM-1f105489-5
0.157

View
Cc1n[nH]c(C(=O)N2CCC3CN(Cc4nnsc4Cl)CC32)c1O

KUS-THE-322b9b63-1
0.156

View
N#Cc1nnc(N2CC(F)=CCC23CC2(CCN(c4cnccn4)C2)CO3)s1

MAK-UNK-987948f6-13
0.156

View
Cc1cnc(N)c(CN2CCC(O)CC2)c1

MAR-UNI-9d4da90d-5
0.156

View
Cc1nnc(NC(=O)Nc2cccnc2)s1

ALE-HEI-f28a35b5-4
0.156

View
CC(=O)N1CCCc2cccc(CN3CCN(C(=O)CCl)CC3)c2C1

TAM-UNI-d1c3dd9f-13
0.156

View
O=C(CCl)N1CCN(Cc2cnc(Cc3ccsc3)s2)CC1

MAK-UNK-e4a48a85-21
0.156

View
Cc1nc(CCCNC(=O)c2cncnc2)sc1C(=O)O

MAR-TRE-e82e6c98-29
0.155

View
Cc1ccc2nc(CN3Cc4nc(C)n(C)c(=O)c4C3)cc(O)c2c1

MAR-TRE-c8530538-74
0.155

View
Cc1nc(Cn2c(C3CCC(=O)N3)nnc2N2CCNC(=O)C2)sc1C

KUS-THE-322b9b63-21
0.155

View
CCc1nnc(NC(=O)CSc2nc3c(cc2C#N)CCC3)s1

MAR-TRE-0fda4e82-68
0.155

View
O=C(O)Cc1nnc(NC(=O)c2cncnc2)s1

MAR-TRE-e82e6c98-27
0.154

View
Cc1cc(-c2ccc(CN3CCN(C(=O)C(F)(F)F)CC3)cc2F)ncn1

BEN-VAN-c986b20b-8
0.154

View
CCN1CCc2nc(NC(=O)c3cccc(S(C)(=O)=O)c3)sc2C1

MAT-POS-b5746674-22
0.153

View
CCc1nnc(NC(=O)CSc2nc3c(cc2C#N)CCCC3)s1

MAR-TRE-0fda4e82-36
0.153

View
NC(=O)C1CCN(Cc2nc(O)c3ccccc3n2)CC1

MAR-TRE-f5c2d31c-48
0.153

View
CC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

MAK-UNK-6435e6c2-6
0.153

View
O=C(Cc1cncnc1)CN1CCOCC1

MAK-UNK-748f8b7a-11
0.153

View
Cc1nnc(N(C(=O)Nc2cccnc2)c2cccc(F)c2)s1

ASH-UNK-40b46b30-1
0.152

View
CCNc1nscc1CN1CCC(O)CC1

PET-SGC-39d74636-1
0.152

View
CCNc1ccc(C)cc1CN1CCC(O)CC1

CAM-STU-3ef21e73-1
0.152

View
O=C(Nc1ccc(F)cc1)Nc1nnc(CN2C=CC3C=CC=CC32)s1

MEV-UNK-0bf23af6-1
0.152

View
Cc1nnc(SCc2ccc(C#N)cc2)[nH]1

MAR-TRE-14ce9fd6-52
0.151

View
Cc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)s1

MAR-TRE-1c920f6f-41
0.151

View
CCc1ccc(CN2CCN(CCc3ccns3)CC2)cc1

JAR-KUA-672ec752-13
0.150

View
O=S1(=O)CC(OC2CCN(Cc3ccsc3)CC2)C1

MAK-UNK-a7992eb3-15
0.150

View
CC1=NN=C(CN2CCC=C(F)C2)S1

1.000

View
CCC1=NN=C(CN2CCC=C(F)C2)S1

0.673

View
CC(C)C1=NN=C(CN2CCC=C(F)C2)S1

0.648

View
COC1=NN=C(CN2CCC=C(F)C2)S1

0.648

View
CC1=CCCN(CC2=NN=C(C)S2)C1

0.647

View
CC(C)(C)C1=NN=C(CN2CCC=C(F)C2)S1

0.636

View
CC1=NN=C(CN2CCC=C(Br)C2)S1

0.635

View
CC1=NN=C(CN2CCC=C(Cl)C2)S1

0.623

View
FC1=CCCN(CC2=NN=C(C(F)F)S2)C1

0.618

View
FC1=CCCN(CC2=NN=C(C(F)(F)F)S2)C1

0.618

View
CS(=O)(=O)C1=NN=C(CN2CCC=C(F)C2)S1

0.614

View
CCOC1=NN=C(CN2CCC=C(F)C2)S1

0.593

View
CC1=CN=C(CN2CCC=C(F)C2)S1

0.593

View
CC1=C(C)SC(CN2CCC=C(F)C2)=N1

0.582

View
CC1=CSC(CN2CCC=C(F)C2)=N1

0.554

View
FC1=CCCN(CC2=NN=C(C3=CC=CC=C3)S2)C1

0.540

View
CC1=CC=C(NC(=O)C2=NN=C(CN3CCC=C(F)C3)S2)C=C1

0.536

View
CC1=NC(CN2CCC=C(F)C2)=C(C)S1

0.536

View
FC1=CCCN(CC2=NC=C(I)S2)C1

0.536

View
CCC1=CN=C(CN2CCC=C(F)C2)S1

0.534

View
CC1=NN=C(CN2CCN(CC3=NN=C(C)S3)CC2)S1

0.532

View
CC1=NC=C(CN2CCC=C(F)C2)S1

0.526

View
CC1=NC(C)=C(CN2CCC=C(F)C2)S1

0.526

View
CC1=NC(CN2CCC=C(F)C2)=CS1

0.526

View
FC1=CCCN(CC2=NC=C(Cl)S2)C1

0.526

View
CC1=NN=C(CN2CCC=C(C3=CC=CC=C3)C2)S1

0.524

View
CC(C)C1=CN=C(CN2CCC=C(F)C2)S1

0.517

View
CC(C)(C)C1=CN=C(CN2CCC=C(F)C2)S1

0.517

View
CCOC(=O)C1=CCCN(CC2=NN=C(C)S2)C1

0.516

View
CC1=NN=C(CN2CCSSCC2)S1

0.510

View
CC1=NN=C(CN2CCC3=C(F)C=CC(F)=C3C2)S1

0.500

View
CSCC1=CN=C(CN2CCC=C(F)C2)S1

0.500

View
CC1=NN=C(CN2CCC=C(C3=CC=CC=N3)C2)S1

0.500

View
CC1=NN=C(CN2CCC=C(C3=CC=CO3)C2)S1

0.500

View
CC1=C(CN2CCC=C(F)C2)SN=N1

0.500

View
CC1=CC=C(CNC(=O)C2=NN=C(CN3CCC=C(F)C3)S2)C=C1

0.500

View
CC1=NN=C(CN2CCC=C(C3=CC=CN=C3)C2)S1

0.493

View
CC1=NN=C(CN2CCC3=C(C)C=CC(F)=C3C2)S1

0.492

View
CC1=NN=C(CN2CCC3=C(F)C=CC=C3C2)S1

0.492

View
CC1=CC=C(CN2CCC=C(F)C2)S1

0.491

View
CC1=C(C)CN(CC2=NN=C(C)S2)CC1

0.491

View
CC1=NN=C(CN2CCCN(CC3=NN=C(C)S3)CC2)S1

0.490

View
CC1=NN=C(CN2CCC3=C(F)C=CC(Br)=C3C2)S1

0.485

View
CC1=NN=C(CN2CCC3=CC(F)=C(F)C=C3C2)S1

0.484

View
CC1=NN=C(CN2CCN(CC(F)F)CC2)S1

0.482

View
CC1=NN=C(CN2CC3=CC(F)=C(F)C=C3C2)S1

0.482

View
CC1=NN=C(CN2CCC3(CC2)CC3)S1

0.481

View
CC1=NN=C(CN2CCC(F)CC2)S1

0.481

View
CC1=NN=C(CN2CCCCCCCC2)S1

0.481

View
CC1=NN=C(CN2N=NN=C2N2CCC=C(F)C2)S1

0.478

View
CC1=NC(C(F)(F)F)=C(CN2CCC=C(F)C2)S1

0.476

View
CC1=NN=C(CN2CCC(Cl)=C(Cl)C2)S1

0.474

View
CC1=NN=C(CN2CCC(F)(F)CC2)S1

0.473

View
CC1=NN=C(CN2CCNCC2)S1

0.472

View
CC1=CC=C2SC(CN3CCC=C(F)C3)=NC2=C1

0.471

View
CC1=NN=C(CN2CCC3=C(F)C=C(F)C=C3C2)S1

0.470

View
FC1=CCCN(CC2=NC3=C(CCC3)S2)C1

0.469

View
CCC=C1CCN(CC2=NN=C(C)S2)C1

0.467

View
CC1=NN=C(CN2CCN(C)C(=O)C2)S1

0.466

View
CC1=NN=C(CN2CCN(CCF)CC2)S1

0.464

View
FC1=CCCN(CC2=NC3=CC=CC=C3S2)C1

0.462

View
FC1=CCCN(CC2=NC3=C(CCCC3)S2)C1

0.462

View
CC1=NN=C(CC(=O)N2CCC=C(F)C2)S1

0.460

View
CC1=NN2CCN(CC3=NN=C(C)S3)CC2=C1

0.460

View
CCN1CCN(CC2=NN=C(C)S2)CC1=O

0.458

View
CC1=NN=C(CN2CCC(C(F)F)CC2)S1

0.456

View
CC1=NN=C(CN2CCC3=C(Br)C=CC(F)=C3C2)S1

0.456

View
CC1=NN=C(CN2CCNCCN(CC3=NN=C(C)S3)CC2)S1

0.455

View
CC1=NN=C(CN2CCC(C)(C)CC2)S1

0.455

View
CCCN1CCN(CC2=NN=C(C)S2)CC1

0.455

View
CC1=NN=C(CN2CCN(C(C)C)C(=O)C2)S1

0.450

View
CC1=NN=C(CN2CCN3C=NN=C3C2)S1

0.444

View
CC1(C)CCC2=C(C1)SC(CN1CCC=C(F)C1)=N2

0.443

View
CC1=NN=C(CN2CCC(O)(C(F)F)CC2)S1

0.441

View
CC1=NN=C(CN2CCN3C(=NN=C3C(F)F)C2)S1

0.439

View
CC1=NN=C(CNC(=O)N2CCC=C(F)C2)S1

0.439

View
CC1=NN=C(CN2CCN(CC(C)C)CC2)S1

0.439

View
CC1=NN=C(CN2CCC3(CCC3)CC2)S1

0.439

View
CC1=NN=C(CN2CCC(F)(F)C2)S1

0.439

View
CC1=NN=C(CN2CCN3N=CC=C3C2)S1

0.438

View
CC1=NN=C(CN2CCN3C(=CN=C3C)C2)S1

0.438

View
CCC1=NN=C(CN2CCC=C(C)C2)S1

0.433

View
CC1=NN=C(CN2CCC(O)(C(F)(F)F)CC2)S1

0.433

View
CC1=NN=C(CN2CCC(C)(F)C2)S1

0.431

View
CCN1CCCN(CC2=NN=C(C)S2)CC1

0.431

View
CC1=NN=C(CN2CCN3C=NC=C3C2)S1

0.431

View
CC1=NN=C(CN2CCN3C=CN=C3C2)S1

0.431

View
CC1=NN=C(CN2CCN(CC3=NN=C(C)S3)CC(C)C2)S1

0.429

View
CC1=CCCN(CC2=NN=C(C(F)F)S2)C1

0.429

View
CC1=NN=C(CN2CCN(CC(C)C)C(=O)C2)S1

0.429

View
CC1=NN=C(CN2CCC3(CCCC3)CC2)S1

0.424

View
CC1=NN=C(CN2CCN(CCN3CCCC3)CC2)S1

0.424

View
CC1=NN=C(CN2CCN(CC(C)O)CC2)S1

0.424

View
CC1=NN=C(CN2CCN(C[C@H](C)O)CC2)S1

0.424

View
CC1=NN=C(CN2CCN(C[C@@H](C)O)CC2)S1

0.424

View
CC1=NN=C(CN2CCN(CC3=NN=C(C)S3)CC(O)C2)S1

0.421

View
CC1=NN=C(CN2CCN3N=CC(Br)=C3C2)S1

0.418

View
CC1=NN=C(CN2CCC3(CCN(C)CC3)CC2)S1

0.417

View
CC1=CCCN(CC2=NN=C(C(C)(C)C)S2)C1

0.413

View
CC1=NN=C(CN2CCC3(CCCCC3)CC2)S1

0.410

View
Cc1nnc(CN2CCC=C(F)C2)s1 |t:9|

1.000

View
Cc1nnc(s1)C(=O)N1CCC=C(F)C1 |t:12|

0.375

View


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