Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccccc12)C1(CNc2ccc[nH]c2=O)CCOc2cc(Cl)ccc21 |
MW: | 460.13 |
Fraction sp3: | 0.16 |
HBA: | 5 |
HBD: | 3 |
Rotatable Bonds: | 5 |
TPSA: | 96.11 |
cLogP: | 4.35 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
NIR-THE-5be8b355-1
ALP-POS-a0a4abd7-1
0.762
ALP-POS-a0a4abd7-4
0.727
ALP-POS-a0a4abd7-3
0.725
ALP-POS-a0a4abd7-5
0.722
ALP-POS-6d96567b-1
0.673
MAT-POS-e6dd326d-2
0.556
MAT-POS-45b13633-2
0.556
EDJ-MED-15e90dfc-2
0.552
MAT-POS-e6dd326d-4
0.550
MAT-POS-e6dd326d-8
0.540
MAT-POS-e6dd326d-11
0.540
MAT-POS-9db1e783-2
0.537
EDG-MED-971238d3-2
0.537
EDJ-MED-f893e2a1-8
0.536
MAT-POS-e6dd326d-9
0.536
MAT-POS-e6dd326d-6
0.535
EDJ-MED-424a8a89-2
0.531
MAT-POS-e6dd326d-5
0.530
EDJ-MED-15e90dfc-5
0.530
EDJ-MED-f893e2a1-7
0.529
MAT-POS-e6dd326d-12
0.526
EDG-MED-971238d3-9
0.523
JAG-UCB-706446eb-3
0.523
DAR-DIA-ecdbc7dd-4
0.522
EDJ-MED-15e90dfc-7
0.521
EDG-MED-971238d3-5
0.518
MAT-POS-2bb0cf2b-1
0.518
MAT-POS-e6dd326d-1
0.518
MAT-POS-45b13633-1
0.518
DAR-DIA-ecdbc7dd-13
0.518
EDJ-MED-f893e2a1-9
0.517
EDJ-MED-40433386-5
0.517
DAR-DIA-ecdbc7dd-3
0.513
EDJ-MED-40433386-10
0.513
MAT-POS-e6dd326d-13
0.513
DAR-DIA-ecdbc7dd-16
0.513
EDJ-MED-15e90dfc-3
0.513
MAT-POS-e6dd326d-10
0.513
EDJ-MED-424a8a89-1
0.513
EDJ-MED-15e90dfc-1
0.512
EDJ-MED-f893e2a1-1
0.512
MAT-POS-e6dd326d-14
0.512
MAT-POS-45b13633-4
0.509
EDG-MED-971238d3-3
0.509
EDG-MED-971238d3-6
0.509
RAL-THA-58fba2bc-3
0.509
RAL-THA-58fba2bc-1
0.509
EDG-MED-971238d3-10
0.509
EDJ-MED-4c7486ba-4
0.508
EDJ-MED-4c7486ba-1
0.508
EDJ-MED-f893e2a1-3
0.508
EDG-MED-70ae9412-2
0.508
MAT-POS-e6dd326d-7
0.508
EDJ-MED-4c7486ba-9
0.508
MAT-POS-3b97339c-1
0.508
EDJ-MED-40433386-3
0.508
EDJ-MED-40433386-7
0.508
EDJ-MED-4c7486ba-12
0.508
MAT-POS-45b13633-3
0.504
MAT-POS-e6dd326d-3
0.504
MAT-POS-f9802937-4
0.504
MAT-POS-5d65ec79-1
0.504
MAT-POS-f9802937-3
0.504
DAR-DIA-ecdbc7dd-11
0.504
EDJ-MED-40433386-4
0.504
EDJ-MED-f893e2a1-4
0.504
EDJ-MED-f893e2a1-10
0.504
EDJ-MED-8c98ee63-2
0.504
EDJ-MED-15e90dfc-6
0.504
KAD-UNI-b13decd3-3
0.504
MAT-POS-24589f88-12
0.504
EDJ-MED-f893e2a1-6
0.504
EDJ-MED-4c7486ba-6
0.500
EDJ-MED-4c7486ba-3
0.500
EDJ-MED-8c98ee63-1
0.500
EDJ-MED-fcba3f31-6
0.500
ALP-POS-477dc5b7-3
0.500
EDJ-MED-15e90dfc-4
0.500
RAL-THA-e002e396-2
0.500
RAL-THA-e002e396-11
0.500
RAL-THA-e002e396-1
0.500
KAD-UNI-cb0f2bbc-2
0.496
KAD-UNI-cb0f2bbc-15
0.496
RAL-THA-e002e396-7
0.496
MAT-POS-f9802937-6
0.496
MAT-POS-5d65ec79-2
0.496
RAL-THA-e002e396-6
0.496
EDG-MED-971238d3-8
0.496
EDG-MED-971238d3-7
0.496
MAT-POS-f9802937-5
0.496
DAR-DIA-ecdbc7dd-1
0.492
KAD-UNI-cb0f2bbc-22
0.492
MAT-POS-61f37a1a-3
0.492
RAL-THA-e002e396-13
0.492
RAL-THA-e002e396-8
0.492
DAR-DIA-ecdbc7dd-5
0.492
EDJ-MED-28ec730d-2
0.491
MAT-POS-45b13633-5
0.491
EDJ-MED-37aac4bd-2
0.491
MAT-POS-932d1078-4
0.491