Molecular Properties | |
SMILES: | CN(c1cnc(C#N)[nH]1)c1cccs1 |
MW: | 204.05 |
Fraction sp3: | 0.11 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 2 |
TPSA: | 55.71 |
cLogP: | 2.11 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
AAR-POS-0daf6b7e-21
MAK-UNK-7732b35b-33
0.518
MAK-UNK-ed378e62-36
0.464
MAK-UNK-ed378e62-22
0.410
MAK-UNK-7732b35b-24
0.397
MAK-UNK-7732b35b-14
0.393
MAK-UNK-7732b35b-20
0.383
MAK-UNK-7732b35b-28
0.361
MAK-UNK-7732b35b-1
0.354
MAK-UNK-7732b35b-11
0.305
MAK-UNK-7732b35b-21
0.302
MAK-UNK-7732b35b-18
0.295
MAK-UNK-ed378e62-28
0.290
MAK-UNK-7732b35b-29
0.281
MAK-UNK-7732b35b-25
0.281
MAK-UNK-ed378e62-34
0.274
MAK-UNK-ed378e62-26
0.271
MAK-UNK-ed378e62-30
0.270
MAK-UNK-7732b35b-12
0.254
MAK-UNK-7732b35b-13
0.250
MAK-UNK-ed378e62-32
0.250
MAK-UNK-ed378e62-37
0.250
GAB-REV-df64cf17-16
0.247
MAK-UNK-ed378e62-43
0.246
MAK-UNK-7732b35b-15
0.234
MAK-UNK-7732b35b-5
0.232
MAK-UNK-ed378e62-20
0.232
MAK-UNK-ed378e62-21
0.232
MAK-UNK-ed378e62-17
0.231
PET-SGC-cb62ec31-1
0.230
GAB-REV-df64cf17-4
0.225
LIZ-THE-7023c732-1
0.222
MAK-UNK-ed378e62-6
0.218
AAR-RCN-9c8a34f0-1
0.218
MAK-UNK-ed378e62-15
0.217
MAK-UNK-ed378e62-31
0.215
MAK-UNK-ed378e62-19
0.214
GAB-REV-df64cf17-11
0.213
LIZ-THE-7023c732-2
0.213
AAR-POS-d2a4d1df-5
0.213
MAR-TRE-1c920f6f-53
0.212
AAR-POS-f650c5f2-2
0.212
MAK-UNK-ed378e62-25
0.211
MAK-UNK-7732b35b-7
0.211
LON-WEI-5e7d1b3e-70
0.208
LON-WEI-4d77710c-70
0.208
AAR-RCN-934be69e-1
0.208
MAK-UNK-ed378e62-2
0.208
GAB-REV-df64cf17-17
0.207
MAK-UNK-72659d64-6
0.206
BEN-BAS-d50bea19-1
0.205
MAK-UNK-ca11b4f7-4
0.204
MAR-TRE-14ce9fd6-55
0.203
MAR-TRE-87acfbcc-28
0.203
VIK-SYN-9a3d118a-8
0.203
MAR-TRE-87acfbcc-52
0.200
GAB-REV-df64cf17-21
0.200
MAR-TRE-0fda4e82-98
0.200
PET-SGC-f147f0b6-1
0.197
MAR-TRE-87acfbcc-71
0.197
MAK-UNK-ed378e62-29
0.197
MAK-UNK-ed378e62-8
0.196
GAB-REV-df64cf17-10
0.196
MAK-UNK-ed378e62-40
0.194
MAK-UNK-ed378e62-1
0.193
WAR-XCH-b6889685-3
0.193
JAN-UNI-2e92c4b1-4
0.192
AGN-NEW-9315dc74-2
0.191
MAR-TRE-6c5ef77a-55
0.191
AGN-NEW-95323f67-3
0.191
MAR-TRE-6c5ef77a-81
0.191
MAR-TRE-6c5ef77a-40
0.190
MAK-UNK-ed378e62-27
0.190
MAK-UNK-ed378e62-39
0.190
JOR-UNI-61e7b1d5-13
0.190
MAR-TRE-1c920f6f-91
0.190
MAK-UNK-7732b35b-9
0.190
GAB-REV-df64cf17-8
0.189
MAK-UNK-9955b1f3-5
0.188
MAR-TRE-6c5ef77a-20
0.188
MAR-TRE-87acfbcc-27
0.187
MAR-TRE-87acfbcc-82
0.187
JOR-UNI-61e7b1d5-29
0.186
MAR-TRE-6c5ef77a-14
0.186
MAR-TRE-85681e92-35
0.186
MAR-TRE-14ce9fd6-52
0.186
AAR-RCN-ec065b93-1
0.185
MAK-UNK-ed378e62-4
0.185
ABI-SAT-aa268ad7-10
0.185
MAR-TRE-a3327163-35
0.185
DRV-UNK-7620afc8-1
0.185
MAR-TRE-1c920f6f-78
0.184
MAR-TRE-0fda4e82-95
0.184
MAR-TRE-a3327163-56
0.184
ABI-SAT-f7794817-1
0.184
MAK-UNK-ed378e62-38
0.183
MAR-TRE-87acfbcc-17
0.183
MAR-TRE-0fda4e82-6
0.183
MAR-TRE-3e4e6814-85
0.183
MAK-UNK-ed378e62-33
0.182
JAR-KUA-8c13982c-2
0.182