Molecular Properties | |
SMILES: | CC1CN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)CCN1 |
MW: | 321.384 |
Fraction sp3: | 0.28 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 3 |
TPSA: | 81.05 |
cLogP: | 2.00368 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
JOH-UNI-522b0723-9
0.705
JOH-UNI-522b0723-11
0.688
JOH-UNI-522b0723-10
0.620
JOH-UNI-522b0723-7
0.619
JOH-UNI-522b0723-12
0.558
JOH-UNI-522b0723-13
0.552
JOH-UNI-abdb2f0c-2
0.448
MAR-TRE-0fda4e82-84
0.340
MAR-TRE-a3327163-66
0.320
MAK-UNK-30aad1f1-16
0.312
PET-SGC-0f1d26ed-1
0.312
CLI-UNI-032f7715-2
0.312
MAR-TRE-4f781e27-98
0.311
MAK-UNK-30aad1f1-17
0.304
CHR-SOS-7098f804-7
0.298
PET-SGC-0f1d26ed-2
0.293
MAK-UNK-30aad1f1-3
0.293
MAK-UNK-30aad1f1-2
0.293
CAS-DEP-e179b1f5-3
0.293
SID-ELM-8b394441-7
0.283
CHR-SOS-7098f804-9
0.280
KRI-MAR-d2e3ef86-15
0.279
SID-ELM-2583a2cd-7
0.276
MAK-UNK-de8f6d00-7
0.276
JOH-SUS-bab12148-1
0.275
SID-ELM-8b394441-6
0.275
MAK-UNK-30aad1f1-15
0.275
JAG-SYN-9c2cd0bd-4
0.273
JAG-SYN-9c2cd0bd-9
0.273
AAR-POS-d2a4d1df-11
0.268
SID-ELM-2583a2cd-6
0.267
SID-ELM-8b394441-5
0.267
CHR-SOS-363cfb78-1
0.267
AAR-POS-0daf6b7e-44
0.265
MAK-UNK-30aad1f1-4
0.264
MAK-UNK-30aad1f1-9
0.262
SWA-SYN-40d44a84-3
0.262
CHR-SOS-7098f804-8
0.262
MAR-TRE-fd17a9b8-56
0.262
CAS-DEP-167c18e3-2
0.260
KEI-TRE-d5e2018a-53
0.259
SID-ELM-2583a2cd-5
0.256
WIL-LEE-23e8b574-6
0.256
JAG-SYN-9c2cd0bd-3
0.256
KEI-TRE-d5e2018a-13
0.255
MAR-TRE-2fd8122f-55
0.255
AAR-POS-0daf6b7e-32
0.253
RIT-AID-1c9a4e61-1
0.253
BEN-DND-031a96cc-5
0.253
MAR-TRE-7f7bb9f0-31
0.252
BEN-DND-031a96cc-2
0.252
NAU-LAT-64f4b287-8
0.250
KEI-TRE-d5e2018a-10
0.250
MAR-TRE-1c920f6f-42
0.250
MAK-UNK-de8f6d00-8
0.250
MAR-TRE-d0525fbf-77
0.250
MAK-UNK-129dcd6f-15
0.250
JAG-SYN-9c2cd0bd-7
0.250
CHR-SOS-7098f804-16
0.248
CHR-SOS-7098f804-14
0.247
SID-ELM-b654bfa2-2
0.247
ANN-UNI-26382800-3
0.247
JOH-UNI-c7afdb96-12
0.247
JOH-UNK-14e6adc5-2
0.247
MAR-TRE-14ce9fd6-61
0.247
JOR-UNI-61e7b1d5-23
0.246
MAR-TRE-04c86cea-53
0.245
MAR-TRE-74c6519b-100
0.245
KEI-TRE-d5e2018a-61
0.245
MAR-TRE-9d18ae8c-52
0.245
SID-ELM-b654bfa2-3
0.245
HAN-NEW-5f56c3bc-1
0.244
JAG-SYN-9c2cd0bd-14
0.244
GIA-UNK-3f36037a-7
0.244
ASH-UNK-40b46b30-12
0.243
KEI-TRE-d5e2018a-9
0.243
MAR-TRE-7f7bb9f0-21
0.243
JOH-UNI-3fc3434e-8
0.243
JOH-UNI-ee5ed7c8-8
0.243
CHR-SOS-7098f804-13
0.242
MAR-TRE-d0525fbf-53
0.242
MAK-UNK-c8c8f7e2-23
0.242
WAR-XCH-eb7b662f-2
0.242
MAR-TRE-6a44bbf2-86
0.242
LON-WEI-120e5cf5-15
0.242
MAK-UNK-c8c8f7e2-27
0.242
MAR-TRE-4f781e27-49
0.242
JOH-UNI-522b0723-5
0.242
JOR-UNI-61e7b1d5-25
0.242
JOR-UNI-61e7b1d5-13
0.241
SAD-SAT-2fd372d1-8
0.241
BEN-DND-031a96cc-7
0.241
NIC-UNI-0cb6411b-1
0.241
JAR-IMP-ed466bb3-9
0.241
ANU-UNK-2781581f-3
0.240
MAK-UNK-30aad1f1-8
0.240
MAR-TRE-3e4e6814-23
0.240
MAR-TRE-2fd8122f-7
0.240
ANU-UNK-2781581f-2
0.240
MAR-TRE-be9ff7d2-95
0.240