Molecule Details

AMI-CSI-2ea5bed6-8 View Submission
O=C1C2C=CC=CC2[Se]N1c1ccc2ccccc2c1
Molecular Properties
SMILES:
O=C1C2C=CC=CC2[Se]N1c1ccc2ccccc2c1
MW: 326.257
Fraction sp3: 0.12
HBA: 1
HBD: 0
Rotatable Bonds: 1
TPSA: 20.31
cLogP: 3.3363
Covalent Warhead: ✗
Covalent Fragment: ✔️

contains_metal

heavy metal

β-Aminonaphtalenes

Any atoms except organogens, halogens, P, S, K, Na, Mg, Ca

Filter9_metal

Si,B,Se atoms

unacceptable atoms

Undesirable_Elements_Salts

O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

AAR-POS-d2a4d1df-30

View

NS(=O)(=O)c1ccc2ccc(N3[Se]C4C=CC=CC4C3=O)cc2c1

AMI-CSI-2ea5bed6-10
0.618

View
O=C1C2C=CC=CC2[Se]N1c1ccc(O)c(O)c1

AMI-CSI-2339ae1c-3
0.556

View
O=C1C2C=CC=CC2[Se]N1c1cccc(O)c1

AMI-CSI-2339ae1c-1
0.538

View
O=C1C2C=CC=CC2[Se]N1c1cccc(F)c1

AMI-CSI-2339ae1c-4
0.538

View
NC(=O)c1cccc(N2[Se]C3C=CC=CC3C2=O)c1

AMI-CSI-2ea5bed6-3
0.529

View
O=C1C2C=CC=CC2[Se]N1c1ccc(O)cc1

AMI-CSI-2339ae1c-2
0.508

View
O=C1C2C=CC=CC2[Se]N1c1ccc(F)cc1

AMI-CSI-2ea5bed6-2
0.508

View
NS(=O)(=O)c1cccc(N2[Se]C3C=CC=CC3C2=O)c1

AMI-CSI-2ea5bed6-12
0.500

View
NC(=O)c1ccc(N2[Se]C3C=CC=CC3C2=O)cc1

AMI-CSI-2ea5bed6-4
0.485

View
O=C1C2C=CC=CC2[Se]N1c1cc(O)cc(O)c1

AMI-CSI-2ea5bed6-1
0.484

View
NS(=O)(=O)c1ccc(N2[Se]C3C=CC=CC3C2=O)cc1

AMI-CSI-2ea5bed6-11
0.478

View
O=C1C2C=CC=CC2[Se]N1c1cccc2ccccc12

AMI-CSI-2ea5bed6-7
0.464

View
NS(=O)(=O)c1ccc2c(N3[Se]C4C=CC=CC4C3=O)cccc2c1

AMI-CSI-2ea5bed6-9
0.383

View
O=C1C2C=CC=CC2[Se]N1CCO

AMI-CSI-2ea5bed6-5
0.324

View
CC(C)(CO)N1[Se]C2C=CC=CC2C1=O

AMI-CSI-2ea5bed6-6
0.310

View
O=c1c(-c2ccc3ccccc3c2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2ccccc2)C1

BRU-UNI-418e22dc-3
0.235

View
O=C(CCl)N1CCN(C(=O)c2ccc3ccccc3c2)CC1

DRR-IMP-db50bf6e-2
0.235

View
NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc2ccccc2c1

OLE-CAR-5b17bec5-6
0.231

View
O=c1ccc(-c2ccc3ccccc3c2)c2n1C[C@H]1C[C@@H]2CN(Cc2ccc(F)cc2)C1

BRU-UNI-418e22dc-1
0.219

View
O=C(CCl)N1N=C(c2ccc3ccccc3c2)CC1c1ccccc1

TAT-ENA-80bfd3e5-5
0.215

View
O=C(/C=C/c1cnc2ccccc2n1)c1ccc2ccccc2c1

DRV-DNY-ae159ed1-18
0.209

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1

DRR-IMP-dff87f5e-2
0.207

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1

MAK-UNK-7c9d1431-3
0.207

View
CN1CCN(c2cncc3ccccc23)C(=O)[C@H]1c1cccc(Cl)c1

BEN-DND-d1eb1f41-7
0.202

View
CN1CCN(c2cncc3ccccc23)C(=O)C1c1cccc(Cl)c1

MAT-POS-24589f88-14
0.202

View
O=C1C(c2cccc(Cl)c2)CCC(C2CO2)N1c1cncc2ccccc12

MIC-UNK-0a05c952-2
0.202

View
O=C1CO[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-689df078-2
0.198

View
O=C1COC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UNK-db5e3064-1
0.198

View
O=C(O)[C@H](Cc1ccc(O)cc1)/N=C/c1ccc2ccccc2c1

MAR-TRE-e86a56b5-25
0.198

View
CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)c1ccc3ccccc3c1)C2

MAT-POS-ea426761-76
0.196

View
O=C1OC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UNK-db5e3064-2
0.196

View
O=C1NC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-17
0.196

View
CCC(C(=O)O)N1CCCC(NC(=O)c2ccc3ccccc3c2)C1

RED-RED-10c9212c-36
0.196

View
O=C1N[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-4dc48bbe-6
0.196

View
O=C1[C@H](c2cccc(Cl)c2)CNN1c1cncc2ccccc12

PET-UNK-7b413b46-2
0.196

View
O=C1C(c2cccc(Cl)c2)CNN1c1cncc2ccccc12

PET-UNK-7b413b46-6
0.196

View
O=C(CCl)N1CCN(C(c2ccccc2)c2ccc3ccccc3c2)CC1

GIA-UNK-7337c2f3-15
0.196

View
O=[N+]([O-])c1ccc(-n2nc(-c3ccc4ccccc4c3)cc2-c2ccc(Cl)cc2)c([N+](=O)[O-])c1

DRV-DNY-3e405af9-7
0.194

View
COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)CCl)cc1

TAT-ENA-80bfd3e5-17
0.194

View
O=C1C(c2cccc(Cl)c2)CCN1c1cncc2ccccc12

PET-UNK-c9c1e0d8-4
0.194

View
O=C1C(c2cccc(Cl)c2)CCN1c1cncc2ccccc12

GIA-UNK-80c9bc96-1
0.194

View
O=C1[C@H](c2cccc(Cl)c2)CCN1c1cncc2ccccc12

EDG-MED-5d232de5-8
0.194

View
O=C1[C@@H](c2cccc(Cl)c2)CCN1c1cncc2ccccc12

EDG-MED-5d232de5-7
0.194

View
COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)CCl)cc1

NIM-UNI-13494739-7
0.194

View
O=C1C(c2cccc(Cl)c2)CC(C2CO2)N1c1cncc2ccccc12

MIC-UNK-0a05c952-1
0.192

View
O=[N+]([O-])c1ccc(-n2nc(-c3ccc4ccccc4c3)cc2-c2ccc(Br)cc2)c([N+](=O)[O-])c1

DRV-DNY-3e405af9-8
0.192

View
O=[N+]([O-])c1ccc(-n2nc(-c3ccc4ccccc4c3)cc2-c2ccc(F)cc2)c([N+](=O)[O-])c1

DRV-DNY-3e405af9-2
0.192

View
O=C1CN[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-689df078-3
0.192

View
O=C1C(=O)N(Cc2cncc3ccccc23)c2cc(Br)ccc21

DAR-DIA-53551c05-10
0.191

View
N#C[C@H]1CN[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-194f9da3-1
0.190

View
O=C(Nc1cccnc1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1

KEI-TRE-d5e2018a-73
0.190

View
CN1CC(=O)N(c2cncc3ccccc23)C(=O)[C@@H]1c1cccc(Cl)c1

PET-UNK-689df078-4
0.190

View
N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc2ccccc2c1

MAR-TRE-e86a56b5-77
0.189

View
N#C[C@H]1CO[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-5ddd54c7-1
0.189

View
O=C1NC[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-abc197b8-1
0.188

View
O=C1NCC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-18
0.188

View
O=C1[C@H](c2cccc(Cl)c2)OCCN1c1cncc2ccccc12

PET-UNK-431b3bfb-1
0.186

View
O=C1C(c2cccc(Cl)c2)OCCN1c1cncc2ccccc12

ALP-UNI-58319883-2
0.186

View
C=CC(=O)Nc1ccnc(NC(=O)Cc2ccc3ccccc3c2)c1

LON-WEI-af038623-8
0.186

View
O=C(Cc1ccc2ccccc2c1)Nc1cc(C(F)(F)F)ccn1

ALV-UNI-7ff1a6f9-46
0.185

View
N#C[C@H]1CC[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-3e354a91-1
0.184

View
O=C1C(=O)N(Cc2cncc3ccccc23)c2cc(-c3cccc(Cl)c3)ccc21

DAR-DIA-53551c05-12
0.184

View
N#CN1C[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-7b413b46-4
0.184

View
N#CN1CC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-7b413b46-8
0.184

View
CN1C[C@@H](c2cccc(Cl)c2)C(=O)N(c2cncc3ccccc23)C1=O

PET-UNK-7a31b064-1
0.184

View
O=C1CC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-6
0.184

View
N#CN1CC[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-7b413b46-3
0.183

View
N#CN1CCC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-7b413b46-7
0.183

View
O=C1C(c2ccc(Cl)c(Cl)c2)CCC(C2CO2)N1c1cncc2ccccc12

MIC-UNK-0a05c952-4
0.183

View
O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N1c1ccc2[nH]c(C(F)F)nc2c1

IAN-BAS-8ad3d156-1
0.182

View
O=C1N(c2cccc(Cl)c2)CCN1c1cncc2ccccc12

PET-UNK-7be94445-2
0.181

View
O=C(NC(C(=O)O)c1ccc2ccccc2c1)c1cncnc1

MAR-TRE-9d18ae8c-28
0.180

View
CCN1C[C@@H](c2cccc(Cl)c2)C(=O)N(c2cncc3ccccc23)C1=O

PET-UNK-7a31b064-2
0.179

View
O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1cccc(Cl)c1

DAR-DIA-0f7b7cd9-2
0.179

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

LOR-NEU-c8f11034-9
0.179

View
O=C1C(c2cccc(Cl)c2)CCCN1c1cncc2ccccc12

PET-UNK-c9c1e0d8-3
0.178

View
Cc1ccnc(NC(=O)Cc2ccc3ccccc3c2)c1

ALV-UNI-7ff1a6f9-45
0.178

View
CN1C[C@H](C#N)N(c2cncc3ccccc23)C(=O)[C@@H]1c1cccc(Cl)c1

PET-UNK-194f9da3-2
0.178

View
O=C1N(c2cccc(Cl)c2)CCCN1c1cncc2ccccc12

PET-UNK-7be94445-1
0.177

View
NS(=O)(=O)c1cccc(C2(Cc3ccc4ccccc4c3)CCCCC2)c1

WAR-XCH-b0339bbe-5
0.177

View
O=C1CN(c2cncc3ccccc23)C(=O)N1c1cccc(Cl)c1

DAR-DIA-0f7b7cd9-7
0.177

View
O=C1C(c2ccc(Cl)c(Cl)c2)CC(C2CO2)N1c1cncc2ccccc12

MIC-UNK-0a05c952-3
0.176

View
O=C1CCC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-10
0.176

View
O=C1CC[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-689df078-1
0.176

View
O=C1[C@H](c2cccc(Cl)c2)CCNN1c1cncc2ccccc12

PET-UNK-7b413b46-1
0.176

View
O=C1C(c2cccc(Cl)c2)CCNN1c1cncc2ccccc12

PET-UNK-7b413b46-5
0.176

View
O=C1NC(c2ccc(Cl)c(Cl)c2)C(=O)N1c1cncc2ccccc12

MAT-POS-1f3f1a6f-5
0.175

View
CCC(=O)Nc1ccc(O)c(C(=O)NC[C@@H](O)c2ccc3ccccc3c2)c1

JUA-UNI-b93289a4-7
0.175

View
O=C(NC(Cc1ccccc1)C(=O)N1CCOCC1)C(c1ccccc1)c1ccc2ccccc2c1

ARI-TAT-5792557e-4
0.174

View
NS(=O)(=O)c1cccc(C2(c3ccc4ccccc4c3)CCCCC2)c1

WAR-XCH-b0339bbe-4
0.174

View
O=C1C(=O)N(Cc2cc(=O)[nH]c3ccccc23)c2cc(Br)ccc21

DAR-DIA-53551c05-19
0.173

View
C=CC(=O)Nc1ccc(O)c(C(=O)NC[C@@H](O)c2ccc3ccccc3c2)c1

JUA-UNI-a9dfaed1-7
0.173

View
N#C[C@H]1C[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-5ddd54c7-2
0.173

View
O=C1CCC(N2C(=O)C3C=CC=C(NCCCCCCNC(=O)c4ccncc4NC(=O)Cc4cccc(Cl)c4)C3C2=O)C(=O)N1

DAR-DIA-9e4459de-6
0.173

View
O=C1NC(c2cccnc2)C(=O)N1c1cccc(Cl)c1

JAN-GHE-83b26c96-18
0.172

View
COc1ccnc(NC(=O)Cc2ccc3ccccc3c2)c1

ALV-UNI-7ff1a6f9-47
0.172

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O=S(=O)(Nc1nsc2ccccc12)c1ccc2ccccc2c1

JAR-KUA-672ec752-6
0.172

View
O=c1ccn(-c2cccc(Cl)c2)c(=O)n1-c1cncc2ccccc12

PET-UNK-4dc48bbe-4
0.172

View
O=C1[C@H]2c3cc(Cl)ccc3CN2CCN1c1cncc2ccccc12

BEN-DND-d1eb1f41-8
0.171

View
COC(=O)C(NC(=O)c1cncnc1)c1ccc2ccccc2c1

MAR-TRE-9d18ae8c-60
0.170

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Discussion:

Contributor: Amit A. Vernekar, CSIR-CLRI, Chennai, India - Thu, 02 Apr 2020 19:14:48 +0000