Molecular Properties | |
SMILES: | N#Cc1cnc(SCC(=O)NCCc2ccccc2)nc1N |
MW: | 313.1 |
Fraction sp3: | 0.2 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 104.69 |
cLogP: | 1.38 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-1048711509 |
MolPort: | MolPort-002-995-483 |
aniline
MAR-TRE-a3327163-46
0.512
MAR-TRE-0fda4e82-24
0.488
MAR-TRE-6c5ef77a-22
0.475
MAR-TRE-6c5ef77a-35
0.465
MAR-TRE-6c5ef77a-45
0.453
MAR-TRE-6c5ef77a-8
0.442
MAR-TRE-0fda4e82-5
0.437
MAR-TRE-0fda4e82-34
0.429
MAR-TRE-6c5ef77a-1
0.410
MAR-TRE-0fda4e82-4
0.391
MAR-TRE-a3327163-9
0.382
ALE-UNK-fca05062-4
0.378
ANT-DIA-b7f58f21-4
0.373
MAR-TRE-b77b7921-25
0.370
MAR-TRE-f6f5f473-7
0.354
ALE-UNK-fca05062-3
0.346
MAR-TRE-a3327163-33
0.341
MAR-TRE-74c6519b-100
0.340
MAK-UNK-194150d3-8
0.337
MAR-TRE-a3327163-36
0.319
MAR-TRE-0fda4e82-84
0.319
MAR-TRE-74c6519b-60
0.314
MAK-UNK-194150d3-12
0.313
NEL-UNI-1464a899-4
0.312
MAR-TRE-1c920f6f-42
0.310
MAR-TRE-f5c2d31c-21
0.309
MAR-TRE-fd17a9b8-14
0.303
MAR-TRE-f5c2d31c-16
0.303
MAR-TRE-04c86cea-27
0.299
MAR-TRE-6a44bbf2-44
0.298
MAK-UNK-194150d3-2
0.293
LON-WEI-b2874fec-22
0.292
DAN-MCD-1a622181-1
0.291
DAN-MCD-9950a804-1
0.291
MAR-TRE-d0525fbf-93
0.289
UNK-CYC-68f84b31-3
0.283
MAR-TRE-a3327163-30
0.283
MAR-TRE-a3327163-20
0.283
MAK-UNK-9955b1f3-12
0.282
MAK-UNK-27459e11-3
0.282
MAR-TRE-1c920f6f-96
0.281
MAR-TRE-c8530538-58
0.279
DAN-MCD-34fd4f29-1
0.279
MAT-POS-b5746674-112
0.279
MAR-TRE-4f781e27-98
0.279
MAK-UNK-27459e11-1
0.278
MAK-UNK-27459e11-4
0.276
MAR-TRE-a3327163-43
0.275
MAR-TRE-a3327163-24
0.273
MAR-TRE-1c920f6f-75
0.273
MAT-POS-b5746674-58
0.271
UNK-CYC-68f84b31-52
0.269
MAR-TRE-a3327163-67
0.267
MAR-TRE-1c920f6f-81
0.266
MAR-TRE-dab8f6ea-34
0.265
MAR-TRE-a3327163-76
0.265
MAR-TRE-fd17a9b8-87
0.264
MAR-TRE-6c5ef77a-67
0.263
MAK-UNK-f983951f-13
0.263
MAR-TRE-6c5ef77a-47
0.263
MAR-TRE-f5c2d31c-6
0.263
MAK-UNK-b2c98f02-9
0.262
MAK-UNK-194150d3-13
0.262
MAK-UNK-10dfa458-39
0.261
MAR-TRE-1c920f6f-3
0.261
MAK-UNK-194150d3-7
0.261
MAR-TRE-1c920f6f-47
0.261
AAR-POS-d2a4d1df-1
0.260
MAR-TRE-a3327163-66
0.260
JAN-GHE-76def03c-2
0.260
MAK-UNK-27459e11-2
0.259
MAR-TRE-74c6519b-52
0.258
MAK-UNK-194150d3-15
0.258
MAR-TRE-6c5ef77a-66
0.258
PAU-WEI-b9b69149-4
0.257
MAR-TRE-14ce9fd6-67
0.257
MAK-UNK-194150d3-6
0.256
JOH-UNI-c7afdb96-15
0.256
MAR-TRE-0fda4e82-52
0.256
MAR-TRE-74c6519b-65
0.255
MAR-TRE-a3327163-71
0.255
MAR-TRE-1c920f6f-4
0.255
MAR-TRE-a3327163-37
0.253
ANT-DIA-3c79be55-2
0.253
MAT-POS-b5746674-118
0.253
MAK-UNK-194150d3-17
0.253
MAR-TRE-6c5ef77a-74
0.253
MAR-TRE-1c920f6f-74
0.253
MAR-TRE-6c5ef77a-26
0.253
AAR-UNI-c25c2f1e-68
0.253
MAR-TRE-0fda4e82-63
0.253
MAR-TRE-0fda4e82-31
0.253
MAK-UNK-b2c98f02-3
0.252
AAR-UNI-c25c2f1e-62
0.252
MAR-TRE-14ce9fd6-36
0.252
MAR-TRE-b77b7921-46
0.252
MAR-TRE-04c86cea-14
0.252
MAR-TRE-4f781e27-12
0.250
DUN-NEW-f8ce3686-23
0.250
MAR-TRE-6c5ef77a-2
0.250