Molecular Properties | |
SMILES: | N#Cc1cnc(NCF)c(Cc2ccc3c(c2)C(=O)NC3)c1 |
MW: | 296.305 |
Fraction sp3: | 0.19 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 77.81 |
cLogP: | 2.12638 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
alpha_halo_amine
alpha_halo_heteroatom
Filter52_NC_haloamine
N-C-Hal or cyano methyl
AAR-POS-d2a4d1df-30
GAB-REV-df64cf17-19
0.819
MAK-UNK-516d8086-3
0.819
MAK-UNK-516d8086-10
0.819
MAK-UNK-516d8086-1
0.753
MAK-UNK-516d8086-17
0.684
MAK-UNK-516d8086-2
0.628
MAK-UNK-516d8086-8
0.605
MAK-UNK-516d8086-25
0.583
MAK-UNK-516d8086-9
0.573
MAK-UNK-516d8086-22
0.541
MAK-UNK-516d8086-4
0.536
GAB-REV-df64cf17-20
0.523
MAK-UNK-516d8086-16
0.512
MAK-UNK-516d8086-13
0.512
MAK-UNK-516d8086-5
0.500
MAK-UNK-516d8086-23
0.494
MAK-UNK-516d8086-21
0.483
MAK-UNK-516d8086-20
0.477
MAK-UNK-516d8086-7
0.460
MAK-UNK-516d8086-24
0.451
MAK-UNK-516d8086-18
0.440
MAK-UNK-516d8086-6
0.438
MAK-UNK-516d8086-19
0.424
MAK-UNK-516d8086-32
0.358
JAN-UNI-2e92c4b1-4
0.315
NIR-THE-0d6461ce-6
0.309
JAN-GHE-fd8d85a5-1
0.308
PET-SGC-f147f0b6-1
0.307
GAB-REV-df64cf17-9
0.305
MAK-UNK-516d8086-31
0.296
MAR-TRE-8190bb11-86
0.295
PET-SGC-9a4d8c0f-1
0.294
JAN-GHE-fd8d85a5-6
0.286
GAB-REV-df64cf17-1
0.286
BEN-DND-362d364a-6
0.284
PET-SGC-90aed325-1
0.284
PET-SGC-175e168c-1
0.283
TRY-UNI-1fd04853-1
0.283
JAN-GHE-fd8d85a5-5
0.281
DAR-DIA-fb20be43-4
0.281
BRU-LEF-ae0885ba-1
0.281
PAU-UNI-52c0427f-1
0.281
GAB-REV-df64cf17-7
0.280
JAN-GHE-fd8d85a5-4
0.278
GAB-REV-df64cf17-3
0.277
MAK-UNK-516d8086-26
0.276
THO-SYG-98fc3427-4
0.274
GAB-REV-df64cf17-15
0.270
MAK-UNK-ec98eaf6-37
0.269
PET-SGC-39d74636-2
0.269
JAN-UNI-2e92c4b1-3
0.269
THO-SYG-98fc3427-7
0.265
MAK-UNK-ec98eaf6-22
0.262
GAB-REV-df64cf17-2
0.262
GAB-REV-df64cf17-12
0.262
JAN-UNI-2e92c4b1-5
0.255
JOR-UNI-61e7b1d5-13
0.254
JOR-UNI-61e7b1d5-1
0.250
LIZ-THE-7023c732-2
0.250
GAB-REV-df64cf17-8
0.248
GAB-REV-df64cf17-21
0.248
PET-SGC-0f1d26ed-1
0.247
GAB-REV-df64cf17-6
0.245
JAN-GHE-fd8d85a5-11
0.245
DAR-DIA-23aa0b97-4
0.245
LIZ-THE-7023c732-1
0.244
MAK-UNK-148caf23-21
0.244
BEN-DND-362d364a-3
0.244
GAB-REV-df64cf17-4
0.243
PET-SGC-34dcf0dc-1
0.242
MAK-UNK-148caf23-4
0.242
THO-SYG-98fc3427-6
0.242
GAB-REV-4a4e2ff3-4
0.241
JOR-UNI-61e7b1d5-15
0.241
JOR-UNI-61e7b1d5-4
0.241
JOR-UNI-61e7b1d5-29
0.239
ANN-UNI-26382800-4
0.239
WAR-XCH-eb7b662f-1
0.239
DAR-DIA-23aa0b97-5
0.239
JOR-UNI-61e7b1d5-2
0.239
GAB-REV-df64cf17-14
0.239
MAK-UNK-30aad1f1-7
0.238
TRY-UNI-1fd04853-2
0.238
THO-SYG-98fc3427-5
0.237
JOR-UNI-61e7b1d5-23
0.237
JOR-UNI-61e7b1d5-27
0.237
BEN-DND-61647d40-7
0.237
JOR-UNI-61e7b1d5-21
0.237
MAK-UNK-148caf23-22
0.236
SAD-SAT-cefd50cc-10
0.235
GAB-REV-4a4e2ff3-10
0.235
DAR-DIA-23aa0b97-3
0.235
JOR-UNI-61e7b1d5-8
0.234
JOR-UNI-61e7b1d5-17
0.233
NIR-THE-0d6461ce-7
0.233
MAK-UNK-30aad1f1-3
0.233
GAB-REV-df64cf17-13
0.233
MAK-UNK-148caf23-20
0.232
JOR-UNI-61e7b1d5-19
0.231
JOR-UNI-61e7b1d5-11
0.230