Molecular Properties | |
SMILES: | CNc1nccc(-c2cn(-c3cccc(Cl)c3)c(=O)c(-c3cncc4ccccc34)c2C)n1 |
MW: | 453.14 |
Fraction sp3: | 0.08 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 72.7 |
cLogP: | 5.51 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
branched_polycyclic_aromatic
DAR-DIA-5d6f1b43-29
0.790
DAR-DIA-5d6f1b43-31
0.626
DAR-DIA-5d6f1b43-32
0.626
DAR-DIA-5d6f1b43-33
0.624
DAR-DIA-5d6f1b43-25
0.614
DAR-DIA-5d6f1b43-28
0.610
DAR-DIA-5d6f1b43-24
0.557
DAR-DIA-5d6f1b43-30
0.483
DAR-DIA-5d6f1b43-2
0.446
DAR-DIA-5d6f1b43-23
0.441
DAR-DIA-5d6f1b43-22
0.438
DAR-DIA-5d6f1b43-26
0.434
DAR-DIA-5d6f1b43-18
0.432
DAR-DIA-5d6f1b43-9
0.429
DAR-DIA-5d6f1b43-20
0.417
DAR-DIA-5d6f1b43-15
0.386
DAR-DIA-5d6f1b43-14
0.377
DAR-DIA-5d6f1b43-16
0.371
PET-UNK-b870596d-1
0.370
PET-UNK-b870596d-2
0.364
DAR-DIA-5d6f1b43-21
0.361
PET-UNK-4dc48bbe-4
0.351
DAR-DIA-5d6f1b43-17
0.350
DAR-DIA-5d6f1b43-19
0.341
DAR-DIA-5d6f1b43-10
0.325
DAR-DIA-5d6f1b43-8
0.322
DAR-DIA-5d6f1b43-3
0.313
ADA-UCB-6c2cb422-6
0.310
DAR-DIA-5d6f1b43-11
0.308
DAR-DIA-5d6f1b43-5
0.307
PET-UNK-7be94445-2
0.306
DAR-DIA-5d6f1b43-7
0.302
PET-UNK-94460c07-1
0.302
PET-UNK-7be94445-1
0.301
DAR-DIA-0f7b7cd9-7
0.301
ERI-UCB-d6de1f3c-7
0.298
DAR-DIA-5d6f1b43-12
0.298
DAR-DIA-5d6f1b43-13
0.295
VLA-UCB-1dbca3b4-13
0.291
NAU-LAT-2fed8305-2
0.289
DAR-DIA-0f7b7cd9-6
0.289
VLA-UCB-1dbca3b4-3
0.289
ALP-POS-76eab5ce-1
0.288
ALP-POS-76eab5ce-2
0.288
DAR-DIA-f6ee7aeb-6
0.288
MAT-POS-54c4bf04-3
0.287
PET-UNK-94460c07-2
0.287
NIR-THE-1e03c142-1
0.286
DAR-DIA-5d6f1b43-4
0.286
DAR-DIA-2964957d-1
0.286
NAU-LAT-2fed8305-7
0.284
MIC-UNK-d36ab305-5
0.283
FRA-DIA-13af2da5-1
0.283
ALP-POS-f13221e1-3
0.283
MIC-UNK-02d7a284-3
0.282
DAR-DIA-5d6f1b43-6
0.282
MIC-UNK-bcd487e9-10
0.282
DAR-DIA-5d6f1b43-1
0.282
NAU-LAT-a5c7d7cb-2
0.281
NIR-THE-590dedc7-1
0.281
MIC-UNK-5a93dd5f-10
0.281
MIC-UNK-6ab519a7-1
0.281
MAT-POS-bb423b95-7
0.281
DAR-DIA-0f7b7cd9-5
0.280
DAR-DIA-2964957d-9
0.280
ADA-UCB-6c2cb422-1
0.279
MIC-UNK-02d7a284-1
0.279
NAU-LAT-4ce8bf23-1
0.279
MIC-UNK-d36ab305-2
0.279
ALP-POS-f13221e1-2
0.278
NAU-LAT-4ce8bf23-3
0.277
PET-UNK-1320d94d-30
0.277
PET-UNK-1320d94d-29
0.277
EDJ-MED-e4b030d8-1
0.276
MAT-POS-2905de8c-3
0.276
DAR-DIA-b80f1cd7-2
0.276
VLA-UCB-1dbca3b4-14
0.276
MIC-UNK-bcd487e9-5
0.276
VLA-UNK-9a7dc93f-7
0.276
PET-UNK-c9c1e0d8-3
0.275
DAR-DIA-b80f1cd7-1
0.275
PET-UNK-e8933450-1
0.275
ALP-UNI-dbb9503d-2
0.274
MIC-UNK-c5a20098-1
0.274
MIC-UNK-5a93dd5f-6
0.273
VLA-UNK-61877630-6
0.273
VLA-UNK-8e615992-5
0.273
ALP-UNI-dbb9503d-1
0.273
DAR-DIA-b80f1cd7-7
0.273
ERI-UCB-d6de1f3c-2
0.273
NAU-LAT-30527ac5-1
0.273
MIC-UNK-d36ab305-3
0.272
MAT-POS-2905de8c-2
0.272
NAU-LAT-2fed8305-1
0.272
PET-UNK-4c71d490-4
0.271
MAT-POS-e6dd326d-14
0.271
PET-UNK-f360ae44-6
0.271
PET-UNK-f360ae44-14
0.271
PET-UNK-14142a25-3
0.271
LUO-POS-e1dab717-14
0.271