Molecule Details

GGM-FNM-12cd6902-2 View Submission
O=C(Br)C(=O)C(Nc1ccccc1)C(O)(O)c1ccc(Br)cc1
Molecular Properties
SMILES:
O=C(Br)C(=O)C(Nc1ccccc1)C(O)(O)c1ccc(Br)cc1
MW: 440.92
Fraction sp3: 0.12
HBA: 5
HBD: 3
Rotatable Bonds: 6
TPSA: 86.63
cLogP: 2.56
Covalent Warhead: ✗
Covalent Fragment: ✗

alpha_dicarbonyl

carbonyl_halide

non_ring_ketal

acid halide

diketo group

het-C-het not in ring

Acyl halides and analogues

α-Diketones

Ketones

Filter2_acyl_phosphyl_sulfonyl_halide

Filter9_metal

Filter41_12_dicarbonyl

Filter64_halo_ketone_sulfone

1,2-dicarbonyl not in ring

acyl halide

aryl bromide

acid halide

Ketone

Oxalyl

O=C(C(Br)Br)C(Nc1ccccc1)C(O)c1ccc(Br)cc1

GGM-FNM-12cd6902-1
0.353

View
C[C@@H](C[C@@H](C)Nc1ccccc1)c1ccccc1

LEI-UNA-45e2e23e-1
0.277

View
O=C(CCl)Nc1ccccc1

SAD-SAT-6b5a89f0-8
0.271

View
O=C(Nc1ccccc1)c1ccccc1

CHR-SOS-7098f804-9
0.267

View
C/C(O)=C(/C#N)C(=O)Nc1ccccc1

JOH-SUS-bab12148-1
0.262

View
C=Nc1cccc(OC(Br)(C(=O)C(=O)Br)C(O)(O)c2ccc(Br)cc2)c1

GGM-FNM-12cd6902-3
0.259

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CC(Br)NC(=O)Nc1ccccc1

MAX-MCD-16e3709a-1
0.254

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N#CC(C(=O)Nc1ccccc1)C(=O)c1cccs1

JOH-UNI-c7afdb96-3
0.243

View
CC(NC(=O)c1cncnc1)(C(=O)O)c1ccc(Br)cc1

MAR-TRE-4f781e27-78
0.240

View
C=C(C(=O)Nc1ccccc1)c1cccnc1

BEN-DND-031a96cc-8
0.236

View
CNC(=O)C(CCN1CC2CC1CN2C(=O)CCl)Nc1ccccc1

MAK-UNK-90d0606b-1
0.236

View
C=CC(=O)N(c1ccc(C(C)(C)CC)cc1)C(C(=O)Nc1ccc(Br)cc1)c1cccnc1

LON-WEI-b8d98729-35
0.232

View
O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1

CHR-SOS-7098f804-6
0.229

View
O=C(Nc1ccccc1)c1cccc(Cl)c1

CHR-SOS-7098f804-8
0.229

View
N#CC(C(=O)Nc1ccccc1)C(=O)c1cccc(Cl)c1

JOH-UNI-c7afdb96-4
0.228

View
CNC(=O)C(CCN1CCN(C(=O)CCl)CC1)Nc1ccccc1

MED-COV-dea4df70-1
0.226

View
O=C(CC(=O)Nc1ccncc1)Nc1ccccc1

GIA-UNK-3f36037a-7
0.224

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccccc1)c1cccnc1

RAL-MED-9a5eb9cb-9
0.223

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O=C(CCl)CNC(=O)CC(=O)Nc1ccccc1

GIA-UNK-3f36037a-4
0.222

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Nc1cncc(NC(=O)Nc2ccccc2)c1

SID-ELM-2583a2cd-5
0.222

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O=C(Nc1ccccc1)Nc1cncc2[nH]ncc12

SID-ELM-2583a2cd-10
0.222

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(OC)cc1)c1ccccc1

RAL-MED-9a5eb9cb-3
0.221

View
CC(C)C(CNC(=O)Nc1cccnc1)Nc1ccccc1

SAD-SAT-689b7d5a-4
0.220

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COC(=O)CC(C)(NC(=O)c1cncnc1)c1ccc(Br)cc1

MAR-TRE-8190bb11-74
0.217

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CCOC(=O)C(C#N)C(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1

MAR-TRE-1c920f6f-98
0.217

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CC(CNc1cncc(CCNC(=O)Nc2ccccc2)c1)Nc1ccccc1

WES-WAB-2b40d25a-1
0.215

View
O=C(Nc1ccccc1)Nc1c(Cl)ncc2ncccc12

SID-ELM-8b394441-9
0.214

View
CC(C)(C)CC(=O)C(C#N)C(=O)Nc1ccccc1

JOH-UNI-c7afdb96-12
0.213

View
CC(C)N(C(=O)CCl)c1ccccc1

SAD-SAT-d8079f6f-10
0.212

View
N#CCSCC(=O)Nc1ccccc1

MAR-TRE-14ce9fd6-61
0.211

View
O=C(Nc1ccccc1)C1CCN(CB(O)O)CC1

JAG-SYN-9c2cd0bd-14
0.211

View
NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1

MAR-TRE-e86a56b5-69
0.211

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)Nc2ccccc2)c2cccnc2)cc1

ALP-POS-02c6a514-56
0.210

View
O=C(CCc1cnc(OP(=O)(O)O)nc1)Nc1ccccc1

LIL-FNM-e1865f24-1
0.210

View
O=C(Nc1ccccc1)c1ccccc1O

CLI-UNI-032f7715-2
0.209

View
CC(C)(C)C(O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(Cl)cc1

ARI-TAT-5792557e-29
0.209

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1cccc(Br)c1)c1cccnc1

LON-WEI-adc59df6-5
0.208

View
O=C(Cc1cc(Cl)cc(NCc2ccc(Br)cc2)c1)Nc1cncc2ccccc12

LON-WEI-9739a092-7
0.208

View
O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1

WAR-XCH-b0339bbe-20
0.205

View
O=C(Sc1cncc(Br)c1)c1ccccc1

JON-UIO-d041ac75-1
0.205

View
C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1

JOH-UNI-c7afdb96-16
0.205

View
O=C(CN1CCNCC1)Nc1ccccc1

WIL-LEE-23e8b574-6
0.205

View
O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1

WAR-XCH-79d12f6e-10
0.205

View
O=C(Nc1ccccc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-66
0.205

View
O=C1C(=O)N(Cc2ccccc2)c2cc(Br)ccc21

LOR-NEU-c8f11034-9
0.205

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O=C(Cc1c[nH]c2ccccc12)Nc1ccccc1

CUN-WAB-25b584ee-2
0.205

View
O=C(Nc1ccccc1)Nc1cncc2ncccc12

SID-ELM-2583a2cd-20
0.205

View
O=S1(=O)C=NC(Nc2ccccc2)C1

MAK-UNK-942dcb71-16
0.203

View
CNc1cncc(NC(=O)Nc2ccccc2)c1

SID-ELM-2583a2cd-6
0.203

View
O=C(CCl)N1CCN(C(=O)Nc2ccccc2)CC1

AHN-SAT-de2502ba-7
0.203

View
O=C(Nc1ccccc1)c1cc(Cl)ccc1O

CHR-SOS-7098f804-7
0.203

View
O=C(Nc1ccccc1)NS(=O)(=O)c1c(F)cccc1F

WAR-XCH-79d12f6e-3
0.203

View
O=C(Nc1ccccc1)c1ccc2[nH]ccc2c1

NAU-LAT-64f4b287-8
0.203

View
CCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1

MAT-POS-b5746674-60
0.202

View
C[C@@](N)(C(=O)Nc1cnc2c(c1)C[C@@H](N)CC2)c1ccc(Br)cc1

MAR-TRE-3e4e6814-68
0.202

View
O=C(Nc1ccccc1)C1CCN(C(=O)C(Cl)Cc2cccnc2)CC1

BEN-DND-031a96cc-1
0.202

View
NC(=O)C1CCN(C/C=C(\C(=O)Nc2ccccc2)c2cccnc2)CC1

BEN-DND-031a96cc-7
0.200

View
O=C(Nc1ccccc1)Nc1cccnc1Cl

SID-ELM-8b394441-3
0.200

View
NCCc1ccncc1CC(=O)Nc1ccccc1

DAR-DIA-03336633-15
0.200

View
O=C(CCCNC(=O)NCc1ccccc1Cl)Nc1ccccc1

AAR-UNI-c25c2f1e-71
0.200

View
O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11
0.200

View
O=C(Nc1ccccc1)Nc1cccnc1F

SID-ELM-8b394441-1
0.200

View
O=C(Cc1cncc2ccccc12)Nc1ccccc1

DAR-DIA-23aa0b97-20
0.200

View
C=CC(=O)N(c1ccc2ncsc2c1)C(C(=O)Nc1ccc(Br)cc1)c1cccnc1

LON-WEI-b8d98729-9
0.198

View
C=CC(=O)N(c1ccc(C2(C)CC2)cc1)C(C(=O)Nc1ccc(Br)cc1)c1cccnc1

LON-WEI-d1c9908a-11
0.198

View
O=C(Nc1ccccc1)C1CCN(C(=O)C(Cl)c2cccnc2)CC1

BEN-DND-031a96cc-2
0.198

View
O=C(NCCc1cncc(Nc2ccccc2Nc2ccccc2)c1)Nc1ccccc1

WES-WAB-6f418dc2-1
0.198

View
O=C(Nc1ccccc1)Nc1cnccc1Oc1cccc(Br)c1

WIL-UNI-5578df48-13
0.198

View
O=C(Nc1ccccc1)Nc1c(Cl)ncc2ncncc12

SID-ELM-8b394441-8
0.198

View
O=C(Nc1ccccc1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-b2874fec-15
0.198

View
O=C(Nc1cc(NC(=O)c2ccccc2)cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1)c1ccccc1

AAR-POS-fca48359-1
0.198

View
O=C(CC(=O)N1CCOCC1)Nc1ccccc1

GIA-UNK-3f36037a-2
0.197

View
O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccccc21

LOR-NEU-c8f11034-5
0.197

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CN(C)c1cncc(NC(=O)Nc2ccccc2)c1

SID-ELM-2583a2cd-7
0.197

View
O=C(Nc1ccccc1)NN(C(=O)CCl)c1ccccc1

TAT-ENA-80bfd3e5-23
0.197

View
CN1CCN(C(=O)Nc2ccccc2)CC1

AAR-POS-0daf6b7e-44
0.197

View
C[C@@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)CCl

MAR-TRE-6a44bbf2-71
0.195

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccc(Br)cc1

NIC-BIO-a68395b7-5
0.195

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O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl

AAR-UNI-c25c2f1e-16
0.195

View
O=C(Nc1ccccc1)C1CCN(CCCl)CC1

JAG-SYN-9c2cd0bd-9
0.195

View
CC(=O)C(Cc1ccccc1)NC(=O)CCl

MAK-UNK-f983951f-22
0.194

View
C=CC(=O)N(c1ccc(N(C)C)c(C)c1)C(C(=O)Nc1ccc(Br)cc1)c1cccnc1

LON-WEI-b8d98729-14
0.194

View
O=C(Nc1cncc2ccccc12)C(F)(F)c1ccc(Cl)c(Cl)c1

MAT-POS-fce787c2-6
0.193

View
O=C(Nc1ccccc1)C1CC2CC1CN2C(=O)CCl

MAK-UNK-5d2caa6f-20
0.193

View
CCNc1ccc(C#N)cc1NC(=O)Nc1ccccc1

PET-SGC-0f1d26ed-2
0.193

View
O=C(Nc1ccccc1)Nc1cnccc1NC(=O)C(F)(F)F

WIL-UNI-5578df48-12
0.193

View
O=C(Nc1ccccc1)N(c1cccnc1)c1ccccn1

DAR-DIA-fc970077-14
0.193

View
O=C(Nc1ccccc1)Nc1cncc2[nH]ccc12

SID-ELM-2583a2cd-8
0.193

View
O=C(Nc1ccccc1)Nc1cncc2ncncc12

SID-ELM-2583a2cd-17
0.193

View
O=C(Nc1ccccc1)Nc1cncc2nccn12

SID-ELM-2583a2cd-14
0.193

View
O=C(Nc1ccccc1)Nc1cncn2nccc12

SID-ELM-2583a2cd-22
0.193

View
CS(=O)(=O)NCN(C(=O)Nc1ccccc1)c1ccccc1

DRE-WAB-9b73098a-1
0.192

View
O=C(Cc1ccccc1Cl)Nc1cccnc1

MAK-UNK-a7b37c5e-1
0.192

View
Cc1c(N)cncc1NC(=O)Nc1ccccc1

TRY-UNI-714a760b-8
0.192

View
O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-86
0.192

View
O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-15
0.192

View
O=C(CNC(=O)c1cncnc1)Nc1ccccc1

MAR-TRE-4f781e27-49
0.192

View
N#CCSCC(=O)Nc1ccc(Br)cc1

MAR-TRE-14ce9fd6-68
0.192

View
O=C(CC(O)O)NCCCc1ccccc1

NEL-UNI-1464a899-4
0.192

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cncc(Br)c1C

LON-WEI-adc59df6-55
0.191

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Discussion:

Contributor: GGM, FNM - Tue, 06 Oct 2020 18:28:31 +0000