Molecular Properties | |
SMILES: | N#Cc1cnc(NCCl)c(Cc2ccc3c(c2)C(=O)NC3)c1 |
MW: | 312.76 |
Fraction sp3: | 0.19 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 77.81 |
cLogP: | 2.39568 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
alpha_halo_amine
alpha_halo_heteroatom
Filter52_NC_haloamine
N-C-Hal or cyano methyl
Alkyl Halide
AAR-POS-d2a4d1df-30
MAK-UNK-516d8086-3
0.831
GAB-REV-df64cf17-19
0.831
MAK-UNK-516d8086-11
0.819
MAK-UNK-516d8086-1
0.764
MAK-UNK-516d8086-17
0.671
MAK-UNK-516d8086-2
0.636
MAK-UNK-516d8086-8
0.613
MAK-UNK-516d8086-25
0.590
MAK-UNK-516d8086-9
0.580
MAK-UNK-516d8086-22
0.548
MAK-UNK-516d8086-4
0.542
MAK-UNK-516d8086-16
0.537
MAK-UNK-516d8086-13
0.518
GAB-REV-df64cf17-20
0.511
MAK-UNK-516d8086-5
0.506
MAK-UNK-516d8086-20
0.500
MAK-UNK-516d8086-23
0.500
MAK-UNK-516d8086-21
0.488
MAK-UNK-516d8086-7
0.482
MAK-UNK-516d8086-24
0.456
MAK-UNK-516d8086-18
0.444
MAK-UNK-516d8086-6
0.443
MAK-UNK-516d8086-19
0.429
MAK-UNK-516d8086-32
0.362
NIR-THE-0d6461ce-6
0.326
PAU-UNI-52c0427f-1
0.312
DAR-DIA-fb20be43-4
0.312
BRU-LEF-ae0885ba-1
0.312
JAN-GHE-fd8d85a5-1
0.311
PET-SGC-f147f0b6-1
0.310
JAN-UNI-2e92c4b1-4
0.303
THO-SYG-98fc3427-4
0.300
MAK-UNK-516d8086-31
0.299
PET-SGC-9a4d8c0f-1
0.298
GAB-REV-df64cf17-9
0.295
MAK-UNK-516d8086-26
0.292
MAK-UNK-ec98eaf6-22
0.290
THO-SYG-98fc3427-7
0.289
JAN-GHE-fd8d85a5-6
0.289
GAB-REV-df64cf17-1
0.289
BEN-DND-362d364a-6
0.287
PET-SGC-90aed325-1
0.287
JAN-UNI-2e92c4b1-3
0.286
TRY-UNI-1fd04853-1
0.286
PET-SGC-39d74636-2
0.286
PET-SGC-175e168c-1
0.286
MAK-UNK-ec98eaf6-37
0.284
JAN-GHE-fd8d85a5-5
0.284
JAN-GHE-fd8d85a5-4
0.281
GAB-REV-df64cf17-3
0.280
GAB-REV-df64cf17-15
0.273
MAR-TRE-8190bb11-86
0.271
PAU-WEI-f734c343-3
0.266
THO-SYG-98fc3427-6
0.265
GAB-REV-df64cf17-12
0.265
MED-COV-4280ac29-34
0.264
THO-SYG-98fc3427-5
0.261
NIR-THE-0d6461ce-7
0.260
GAB-REV-df64cf17-7
0.259
JAN-UNI-2e92c4b1-5
0.258
BEN-DND-362d364a-3
0.256
LIZ-THE-7023c732-2
0.253
GAB-REV-df64cf17-2
0.252
PET-SGC-0f1d26ed-1
0.250
GAB-REV-df64cf17-21
0.250
GAB-REV-df64cf17-8
0.250
MAK-UNK-ec98eaf6-15
0.248
JAN-GHE-fd8d85a5-11
0.247
DAR-DIA-23aa0b97-4
0.247
LIZ-THE-7023c732-1
0.247
JOR-UNI-61e7b1d5-13
0.246
GAB-REV-df64cf17-4
0.245
PET-SGC-34dcf0dc-1
0.245
GAB-REV-df64cf17-14
0.241
MAK-UNK-30aad1f1-7
0.240
JOR-UNI-61e7b1d5-1
0.240
TRY-UNI-1fd04853-2
0.240
BEN-DND-61647d40-7
0.240
JOR-UNI-61e7b1d5-23
0.239
SAD-SAT-cefd50cc-10
0.238
GAB-REV-df64cf17-6
0.236
MAK-UNK-30aad1f1-3
0.235
GAB-REV-df64cf17-13
0.235
MAK-UNK-148caf23-4
0.234
GAB-REV-4a4e2ff3-4
0.233
JOR-UNI-61e7b1d5-4
0.233
JOR-UNI-61e7b1d5-15
0.233
JOR-UNI-61e7b1d5-6
0.231
JOR-UNI-61e7b1d5-29
0.231
JOR-UNI-61e7b1d5-27
0.229
DAR-DIA-23aa0b97-18
0.229
GAB-REV-df64cf17-22
0.229
GAB-REV-df64cf17-16
0.229
JOR-UNI-61e7b1d5-2
0.228
WAR-XCH-eb7b662f-1
0.228
DAR-DIA-23aa0b97-5
0.228
ANN-UNI-26382800-4
0.228
JOR-UNI-61e7b1d5-21
0.228
MAK-UNK-148caf23-12
0.228
MAR-UNI-9d4da90d-2
0.227