Molecular Properties | |
SMILES: | Cc1ccc2ncc(NC(=O)NCC#N)c(O)c2c1 |
MW: | 256.1 |
Fraction sp3: | 0.15 |
HBA: | 4 |
HBD: | 3 |
Rotatable Bonds: | 2 |
TPSA: | 98.04 |
cLogP: | 1.89 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-7098331209 |
cyanohydrin
N-C-Hal or cyano methyl
cyanamide
MAR-TRE-9c797165-63
0.494
MAR-TRE-f5c2d31c-88
0.316
AGN-NEW-c7b24fe3-3
0.301
JOH-UNI-c7afdb96-8
0.275
MAR-TRE-14ce9fd6-54
0.275
TRY-UNI-714a760b-19
0.273
AGN-NEW-c7b24fe3-6
0.271
JIN-POS-6dc588a4-24
0.270
JOH-UNI-c7afdb96-7
0.268
ALP-POS-95b75b4d-9
0.267
RUB-POS-1325a9ea-4
0.264
JOH-UNI-c7afdb96-6
0.262
PET-SGC-0f1d26ed-2
0.262
TRY-UNI-714a760b-23
0.261
JOH-UNI-c7afdb96-13
0.256
TRY-UNI-714a760b-24
0.256
MAR-TRE-14ce9fd6-43
0.256
ASH-SAT-43770c7d-9
0.253
AGN-NEW-c7b24fe3-2
0.253
PET-SGC-0f1d26ed-1
0.253
DAR-DIA-0cde14eb-9
0.253
WAR-XCH-6eb0722e-3
0.253
AAR-UNI-c25c2f1e-98
0.250
TRY-UNI-714a760b-20
0.250
WAR-XCH-6eb0722e-6
0.247
MAT-GRU-7002a1a0-1
0.247
RAL-THA-2d450e86-13
0.247
MAR-TRE-67513f76-8
0.247
BAR-COM-0f94fc3d-47
0.245
AGN-NEW-c7b24fe3-4
0.244
JOR-UNI-61e7b1d5-1
0.242
SID-ELM-8b394441-6
0.241
MAT-POS-590ac91e-26
0.241
MAK-UNK-51bb34f9-3
0.240
TRY-UNI-714a760b-21
0.239
WIL-UNI-2a57d06c-37
0.239
JIN-POS-6dc588a4-23
0.239
MAR-TRE-f5c2d31c-52
0.238
HAN-NEW-5f56c3bc-1
0.237
WAR-XCH-6eb0722e-1
0.237
DAR-DIA-0cde14eb-54
0.237
JOH-UNI-ee5ed7c8-8
0.237
MAT-POS-c20a539d-6
0.237
JOH-UNI-3fc3434e-8
0.237
MAT-POS-29385cc1-3
0.237
MAK-UNK-72659d64-3
0.236
EDJ-MED-e58735b6-2
0.235
SID-ELM-8b394441-7
0.235
ALP-POS-95b75b4d-2
0.235
BEN-DND-61647d40-8
0.235
LON-WEI-9739a092-5
0.235
JOH-UNI-ee5ed7c8-9
0.235
MAR-TRE-a3327163-18
0.235
JOH-UNI-3fc3434e-9
0.235
CHR-SOS-363cfb78-7
0.234
PET-UNK-6314f867-3
0.234
WIL-NOV-649f4ed0-4
0.234
MAR-TRE-14ce9fd6-78
0.234
RUB-POS-1325a9ea-17
0.233
MAR-TRE-a78003aa-95
0.233
RAL-THA-2d450e86-3
0.233
DAR-DIA-0cde14eb-14
0.232
ALP-POS-d7944b10-10
0.231
MAK-UNK-849bee6c-26
0.231
DAR-DIA-0cde14eb-7
0.231
MAR-TRE-f5c2d31c-35
0.231
MAK-UNK-72659d64-5
0.231
AAR-UNI-c25c2f1e-22
0.230
THO-SYG-cc9e9a11-4
0.230
CHR-SOS-363cfb78-2
0.230
TRY-UNI-714a760b-3
0.230
EDG-MED-0da5ad92-17
0.230
MAR-TRE-c8530538-83
0.229
WAR-XCH-6eb0722e-5
0.229
TRY-UNI-1fd04853-2
0.228
JIN-POS-6dc588a4-21
0.228
ALE-HEI-f28a35b5-13
0.228
MAK-UNK-72659d64-9
0.228
MAR-TRE-6c5ef77a-55
0.228
THO-SYG-cc9e9a11-3
0.228
MAR-TRE-0fda4e82-73
0.228
BEN-DND-61647d40-7
0.227
MIC-UNK-2744a8e2-2
0.227
MAK-UNK-72659d64-2
0.227
SID-ELM-b654bfa2-2
0.226
PET-SGC-cb62ec31-1
0.226
MAK-UNK-129dcd6f-6
0.226
SAD-SAT-24589cd1-3
0.226
RAL-THA-2d450e86-8
0.226
RAL-THA-2d450e86-12
0.226
JOH-UNI-c7afdb96-11
0.225
WAR-XCH-eb7b662f-6
0.225
SAD-SAT-24589cd1-5
0.225
ANN-UNI-98d2bf15-2
0.225
MAK-UNK-72659d64-1
0.224
MAR-TRE-85681e92-38
0.223
UNK-UNK-2ede4078-80
0.223
MAK-UNK-849bee6c-1
0.223
MAR-TRE-f5c2d31c-18
0.223
BAR-COM-4e090d3a-48
0.223