Molecular Properties | |
SMILES: | COc1cc(Cl)cc(CC(=O)Nn2cnc3ccccc32)c1 |
MW: | 315.08 |
Fraction sp3: | 0.12 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 56.15 |
cLogP: | 3.01 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Singel acyclic N-N bonds
BAR-COM-0f94fc3d-12
0.735
MAT-POS-c478e61b-1
0.687
MAT-POS-3b92565d-12
0.687
JAN-GHE-5a013bed-2
0.630
JAN-GHE-f4ca5a00-7
0.610
MAT-POS-3b92565d-10
0.608
BAR-COM-0f94fc3d-32
0.523
ALP-POS-8ed8d9ec-3
0.495
JAN-GHE-74b8b0cb-1
0.439
BAR-COM-0f94fc3d-24
0.425
JAN-GHE-f4ca5a00-9
0.424
KRI-MAR-d2e3ef86-2
0.404
MAT-POS-06036648-8
0.400
JAN-GHE-f4ca5a00-3
0.396
JAN-GHE-f4ca5a00-8
0.396
ALP-POS-3b848b35-1
0.396
MAT-POS-3b92565d-2
0.396
RAL-THA-2d450e86-18
0.396
BAR-COM-0f94fc3d-42
0.394
MAT-POS-3b92565d-8
0.391
MAT-POS-c9973a83-1
0.391
BAR-COM-0f94fc3d-10
0.389
MAT-POS-c478e61b-2
0.387
ALP-POS-a3de0cb1-12
0.383
JAN-GHE-5a013bed-3
0.382
DAR-DIA-093892e4-3
0.369
MAT-POS-3b92565d-5
0.368
JAN-GHE-f4ca5a00-1
0.367
MAT-POS-06036648-9
0.358
ALP-POS-a3de0cb1-7
0.347
ALP-POS-bad7201a-8
0.346
BAR-COM-0f94fc3d-37
0.340
ALP-POS-bad7201a-7
0.340
ALP-POS-8ed8d9ec-14
0.324
BAR-COM-0f94fc3d-8
0.324
BAR-COM-0f94fc3d-29
0.320
MAT-POS-bfb445d4-2
0.319
JIN-POS-6dc588a4-1
0.319
BEN-DND-02317c5c-11
0.319
BEN-DND-61647d40-13
0.319
ALP-POS-8ed8d9ec-9
0.315
ALP-POS-a30bcdb4-1
0.314
JAN-GHE-5a013bed-4
0.314
DAR-DIA-0587064e-4
0.314
DAR-DIA-0587064e-2
0.314
CHO-MSK-6e55470f-24
0.311
TAT-ENA-80bfd3e5-33
0.309
RAL-THA-065e0743-2
0.308
MAT-POS-06036648-6
0.308
DAR-DIA-0587064e-5
0.308
MAT-POS-06036648-2
0.302
MAT-POS-06036648-4
0.301
NAU-LAT-0543f7f2-9
0.299
DAR-DIA-0587064e-3
0.295
ALF-EVA-0b412456-2
0.295
CHO-MSK-6e55470f-20
0.295
DAR-DIA-0587064e-7
0.292
AGN-NEW-891393a6-4
0.290
JAN-GHE-f4ca5a00-14
0.290
DAR-DIA-0587064e-1
0.290
CHO-MSK-6e55470f-21
0.289
PET-UNK-8c422e11-4
0.288
EDJ-MED-7bb79bc5-1
0.287
NAU-LAT-0543f7f2-5
0.287
RAL-THA-6b94ceba-4
0.286
DAR-DIA-0587064e-6
0.284
PET-UNK-8c422e11-3
0.284
MIC-UNK-16ccb665-1
0.284
NAU-LAT-0543f7f2-1
0.282
PET-UNK-bb7ffe78-2
0.282
MAT-POS-500ca5bf-1
0.281
CHO-MSK-6e55470f-1
0.281
CHO-MSK-6e55470f-6
0.281
JAN-GHE-f4ca5a00-16
0.280
RAL-THA-1d44ff04-1
0.279
RAL-THA-1d44ff04-2
0.279
DAR-DIA-0587064e-8
0.279
CHO-MSK-6e55470f-16
0.278
CHO-MSK-00c5269a-2
0.278
MAT-POS-c79fcd02-1
0.278
JAN-GHE-5a013bed-5
0.277
MAT-POS-9ff17035-1
0.277
NAU-LAT-0543f7f2-2
0.276
AAR-POS-8a4e0f60-6
0.276
MAT-POS-3b92565d-9
0.275
BEN-DND-1e24cf73-4
0.275
RAL-THA-6b94ceba-1
0.274
RAL-THA-6b94ceba-3
0.274
MAT-POS-9ff17035-3
0.274
EDJ-MED-c8e7a002-3
0.273
EDJ-MED-7320d5d2-1
0.273
ALP-POS-3b848b35-2
0.273
MAT-POS-3b92565d-3
0.273
MAT-POS-0c8fa4a7-2
0.273
AGN-NEW-891393a6-1
0.272
CHO-MSK-6e55470f-5
0.271
RAL-THA-6b94ceba-2
0.271
NAU-LAT-a5c7d7cb-11
0.271
EDJ-MED-6e43a462-2
0.270
EDJ-MED-00c1612e-1
0.270