Molecule Details

MAK-UNK-7732b35b-12 View Submission
N#Cc1ncc(Cc2cnc[nH]2)[nH]1
Molecular Properties
SMILES:
N#Cc1ncc(Cc2cnc[nH]2)[nH]1
MW: 173.07
Fraction sp3: 0.12
HBA: 3
HBD: 2
Rotatable Bonds: 2
TPSA: 81.15
cLogP: 0.6
Covalent Warhead: ✗
Covalent Fragment: ✔️

CC(=O)N1CCN(C(=O)CCl)CC1

AAR-POS-0daf6b7e-21

View

Cc1ncc(Cc2cnc(C#N)[nH]2)[nH]1

MAK-UNK-7732b35b-11
0.532

View
N#Cc1ncc(-c2cnc[nH]2)[nH]1

MAK-UNK-7732b35b-13
0.429

View
Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.333

View
N#Cc1ncc(-c2ccsc2)[nH]1

MAK-UNK-7732b35b-18
0.276

View
OCc1ccncc1-c1nc[nH]c1Cc1cnc[nH]1

MUS-SCH-c2f96c06-13
0.271

View
N#Cc1ncc(Nc2ccsc2)[nH]1

MAK-UNK-7732b35b-25
0.262

View
N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.261

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

MAK-UNK-7732b35b-14
0.259

View
CN(c1cnc(C#N)[nH]1)c1cccs1

MAK-UNK-7732b35b-32
0.254

View
CN(c1ccsc1)c1cnc(C#N)[nH]1

MAK-UNK-7732b35b-33
0.250

View
N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.250

View
N#Cc1ncc(Nc2cccs2)[nH]1

MAK-UNK-7732b35b-24
0.246

View
N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.245

View
N#Cc1ncc(Oc2ccsc2)[nH]1

MAK-UNK-7732b35b-21
0.242

View
N#Cc1ncc(Sc2ccsc2)[nH]1

MAK-UNK-7732b35b-29
0.242

View
N#Cc1ncc(Sc2cccs2)[nH]1

MAK-UNK-7732b35b-28
0.238

View
N#Cc1ncc(Oc2cccs2)[nH]1

MAK-UNK-7732b35b-20
0.238

View
COc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-5
0.231

View
CNc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-9
0.231

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

MAK-UNK-7732b35b-3
0.224

View
N#Cc1cnc2ncnn2c1N

MAR-TRE-6c5ef77a-95
0.213

View
N#Cc1c[nH]nc1Cc1cccnc1

STE-UNK-dfade101-1
0.212

View
CCCc1c[nH]c2c(Oc3cc(Cc4cnc[nH]4)ccn3)cc(F)c(Cl)c12

BEN-VAN-d8fd1356-6
0.211

View
N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.211

View
N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.211

View
CCc1c[nH]c2c(Oc3cc(Cc4cnc[nH]4)ccn3)cc(F)cc12

BEN-VAN-d8fd1356-7
0.209

View
CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.208

View
N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.207

View
Cc1ccncc1NC(=O)Nc1cc(C#N)cnc1CCNS(C)(=O)=O

TRY-UNI-1fd04853-3
0.207

View
N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.204

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

MAK-UNK-ed378e62-43
0.203

View
N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.194

View
COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.192

View
CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.192

View
COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.192

View
CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.192

View
CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.190

View
N#Cc1ccc(O)c(NC(=O)Cc2cccnc2)c1

BEN-DND-61647d40-8
0.189

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2cnc[nH]2)c1

RAL-THA-6b94ceba-3
0.187

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

TRY-UNI-1fd04853-2
0.185

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

JOR-UNI-61e7b1d5-1
0.185

View
O=C(Cc1cccc(Cl)c1)N(Cc1cnc[nH]1)c1cncc2ccccc12

ALP-UNI-44c99a80-1
0.185

View
N#Cc1cnc(O)c(NC(=O)Cc2cccnc2)c1

BEN-DND-61647d40-7
0.182

View
Nc1cncnc1

AAR-POS-d2a4d1df-18
0.182

View
N#Cc1nccc(Cc2ccncn2)n1

MAK-UNK-ed378e62-12
0.182

View
O=C(Cc1cnc[nH]1)Nc1sc2cc(CCc3ncc[nH]3)[nH]c2c1CC1CCC(O)CC1

SAL-INS-cba98abe-4
0.182

View
CCNc1ncc(C#N)cc1Nc1ccc2[nH]ccc2c1

GAB-REV-df64cf17-13
0.181

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

MAR-TRE-87acfbcc-52
0.181

View
N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.180

View
N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.180

View
N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.180

View
Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.180

View
N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.180

View
N#Cc1ccc(NCc2cccc(NC(=O)Nc3cccnc3)c2)nc1

MAK-UNK-30aad1f1-6
0.180

View
N#CCCN(Cc1cccnc1)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-17
0.179

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

MAK-UNK-72659d64-7
0.177

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

MAR-TRE-85681e92-65
0.177

View
N#Cc1cccnc1NCc1cccnc1

MAR-TRE-0fda4e82-32
0.176

View
N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.176

View
CCNc1ncc(C#N)cc1NCc1c[nH]c2ccccc12

GAB-REV-df64cf17-18
0.176

View
CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.175

View
N#Cc1cc(O)nc2[nH]ccc12

MAR-TRE-3159af1a-83
0.175

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

MAR-TRE-a3327163-24
0.175

View
O=C(O)CNC(=O)CNc1cncnc1

MAR-TRE-85681e92-61
0.175

View
N#Cc1cnc(CCO)cc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-16
0.174

View
CCNc1ncc(C#N)cc1NCCc1ccc2ncoc2c1

GAB-REV-df64cf17-22
0.174

View
CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O

JUS-UNI-57125a42-1
0.174

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

PET-SGC-9a4d8c0f-1
0.174

View
NC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1

TIM-UNK-bcd886f8-1
0.174

View
N#Cc1cccc(NC(=O)Nc2cncc(N)c2)c1

DAR-DIA-23aa0b97-8
0.173

View
N#Cc1cnc(CCO)cc1CN1CCN(C(=O)CCl)CC1

MED-COV-4280ac29-35
0.173

View
CCNc1cc(NC(=O)C(C)NC(=O)Nc2cccnc2)c(C#N)cn1

MAK-UNK-51bb34f9-2
0.172

View
N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.172

View
CCNc1ncc(C#N)cc1NCCc1ccc2cn[nH]c2c1

GAB-REV-df64cf17-6
0.170

View
N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.170

View
Cc1nc2ncc(C#N)c(N)n2n1

MAR-TRE-6c5ef77a-81
0.169

View
N#CC(c1ccccc1)N(O)c1cncnc1

MAR-TRE-85681e92-75
0.169

View
Cc1nc(SCC#N)c2c3c(sc2n1)CCC3

MAR-TRE-1c920f6f-18
0.169

View
CS(=O)(=O)c1cnc(CC(F)(F)CCc2cncc(C#N)c2)[nH]1

ABI-SAT-a53b70f8-4
0.169

View
N#Cc1ccc(NCc2ccncc2NC(=O)Nc2ccccc2)nc1

MAK-UNK-30aad1f1-4
0.169

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

BEN-DND-362d364a-6
0.167

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

PET-SGC-175e168c-1
0.167

View
O=C(Cc1sc2cc(CCc3ncc[nH]3)[nH]c2c1CC1CCC(O)CC1)Nc1cnc[nH]1

SAL-INS-cba98abe-5
0.167

View
N#Cc1ccc(NCc2ccccc2NC(=O)Nc2cccnc2)nc1

MAK-UNK-30aad1f1-1
0.167

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

MAK-UNK-9955b1f3-5
0.167

View
N#Cc1nccc(Nc2ccncn2)n1

MAK-UNK-ed378e62-14
0.167

View
O=C(N[C@@H](Cc1cnc[nH]1)C(=O)O)c1ccc(N2C(=O)/C(=C/c3ccccc3)N=C2c2ccccc2)cc1

BRU-UNI-248b30bc-41
0.167

View
N#Cc1nnc(C2=CC=CS(=N)(CC(=O)Cl)=C2)[nH]1

ABI-SAT-0ecd63e8-1
0.167

View
Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.167

View
N#Cc1ccc(Nc2ccccc2NC(=O)Nc2cccnc2)nc1

MAK-UNK-30aad1f1-14
0.167

View
Cc1nc(SCC#N)c2c3c(sc2n1)CCCC3

MAR-TRE-1c920f6f-66
0.167

View
OCc1cncnc1

JOH-IMS-4b4cc7e6-2
0.167

View
NCc1cncnc1

JOH-IMS-4b4cc7e6-1
0.167

View
Oc1cc(O)c(CCNc2cnc(CCl)[nH]2)cc1O

MAR-TRE-87acfbcc-54
0.167

View
N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.167

View
Cc1ccncc1NC(=O)Nc1cccc(C#N)c1

TRY-UNI-714a760b-24
0.167

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

NIR-THE-0d6461ce-7
0.167

View
N#CC1=NNC1O

ABI-SAT-95eab675-2
0.167

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

PET-SGC-90aed325-1
0.167

View
N#CC(N)C(C#N)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-70
0.167

View

Discussion:

Contributor: Maksym Voznyy - Tue, 12 May 2020 11:02:11 +0000