Molecule Details

EDJ-MED-305b0cb7-1 View Submission
Nc1cncc2ccncc12
Molecular Properties
SMILES:
Nc1cncc2ccncc12
MW: 145.06
Fraction sp3: 0.0
HBA: 3
HBD: 1
Rotatable Bonds: 0
TPSA: 51.8
cLogP: 1.21
Covalent Warhead: ✗
Covalent Fragment: ✗

aniline

CC(C)(O)c1ccc2cncc(N)c2c1

EDJ-MED-305b0cb7-3
0.373

View
CNC(=O)c1ccc2cncc(N)c2c1

EDJ-MED-39aed21e-1
0.339

View
N#Cc1cncc(NC(=O)Cc2cncc3ccncc23)c1

BEN-DND-61647d40-6
0.296

View
O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cncc2ccncc12

VLA-UNK-82501c2c-2
0.290

View
O=C(Cc1cncc2ccncc12)Nc1cccc(Cl)c1

BEN-DND-61647d40-16
0.290

View
O=C1C(c2ccc(Cl)c(Cl)c2)CCCN1c1cncc2ccncc12

ALP-POS-e0fe77e5-2
0.289

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2ccncc12

MAT-POS-f7918075-5
0.286

View
O=C1N(c2cncc3ccncc23)CCCC12CCOc1cc(Cl)c(Cl)cc12

ALP-POS-e0fe77e5-5
0.282

View
O=C1N(c2cncc3ccncc23)CCCC12CCNc1cc(Cl)c(Cl)cc12

ALP-POS-e0fe77e5-11
0.277

View
Nc1cncc2cccc(Cl)c12

EDJ-MED-305b0cb7-4
0.275

View
O=C(Nc1cncc2ccncc12)[C@@H]1CCOc2cc(F)c(Cl)cc21

PET-UNK-f4e47ebd-5
0.265

View
O=C(Nc1cncc2ccncc12)C1CCOc2cc(F)c(Cl)cc21

MAT-POS-a5ef2d74-1
0.265

View
O=C(Nc1cncc2ccncc12)[C@H]1CCOc2cc(F)c(Cl)cc21

MAT-POS-ec6d90b7-3
0.265

View
O=C(Nc1cncc2ccncc12)[C@@H]1CCOc2cc(F)c(Cl)cc21

EDJ-MED-611d11e7-12
0.265

View
O=C1N(c2cncc3ccncc23)CCCC12CCOc1ccc(Cl)cc12

ALP-POS-e0fe77e5-8
0.264

View
O=C1N(c2cncc3ccncc23)CCCC12CCNc1ccc(Cl)cc12

ALP-POS-e0fe77e5-14
0.264

View
O=C(Nc1cncc2ccncc12)[C@H]1CCOc2ccc(Cl)cc21

ALP-POS-ce760d3f-3
0.259

View
O=C(Nc1cncc2ccncc12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-4f474d93-2
0.259

View
CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccncc23)C1

BEN-DND-34fc7f90-3
0.250

View
CO[C@@]1(C(=O)Nc2cncc3ccncc23)CCOc2cc(F)c(Cl)cc21

PET-UNK-f4e47ebd-20
0.250

View
O=C(Nc1cncc2ccncc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

EDJ-MED-611d11e7-11
0.247

View
O=C(Nc1cncc2ccncc12)C1CCNc2cc(Cl)c(Cl)cc21

ALP-UNI-8d415491-4
0.247

View
O=C(Nc1cncc2ccncc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-8
0.244

View
O=C(Nc1cncc2ccncc12)[C@@H]1COCc2cc(Cl)c(Cl)cc21

BEN-DND-34fc7f90-2
0.244

View
O=C(Nc1cncc2ccncc12)[C@@H]1CNCc2cc(Cl)c(Cl)cc21

BEN-DND-34fc7f90-6
0.244

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CO[C@@]1(C(=O)Nc2cncc3ccncc23)CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-17
0.238

View
O=C(Nc1cncc2ccncc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-2c6614b6-8
0.238

View
O=C(Nc1cncc2ccncc12)[C@@H]1CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-1e13ef09-6
0.235

View
CS(=O)(=O)N1Cc2cc(F)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccncc23)C1

PET-UNK-f4e47ebd-13
0.231

View
CO[C@@]1(C(=O)Nc2cncc3ccncc23)CCOc2ccc(Cl)cc21

PET-UNK-f4e47ebd-17
0.230

View
COC1(C(=O)Nc2cncc3ccncc23)CCOc2ccc(Cl)cc21

MAT-POS-a5ef2d74-3
0.230

View
CO[C@@]1(C(=O)Nc2cncc3ccncc23)CCOc2ccc(Cl)cc21

EDJ-MED-611d11e7-10
0.230

View
O=C(Nc1cccnc1)N(c1ccccc1)c1cc(OC(F)F)c2cnccc2c1

BEN-BAS-3b12fa42-1
0.229

View
CO[C@@]1(C(=O)Nc2cncc3ccncc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-b566c0b0-6
0.227

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccncc23)C1

PET-UNK-f4e47ebd-9
0.227

View
CO[C@@]1(C(=O)Nc2cncc3ccncc23)CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-4b4f2bb7-8
0.225

View
CO[C@@]1(C(=O)Nc2cncc3ccncc23)CN(S(C)(=O)=O)Cc2cc(F)c(Cl)cc21

PET-UNK-f4e47ebd-29
0.223

View
CO[C@@]1(C(=O)Nc2cncc3ccncc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21

PET-UNK-f4e47ebd-25
0.220

View
CS(=O)(=O)c1cc(Cl)c2c(N)cncc2c1

EDJ-MED-32ea7ca7-1
0.217

View
Nc1cncc2c1CCCC2

EDJ-MED-305b0cb7-2
0.216

View
COc1ccc(C(=O)Nc2cncc3ccncc23)cc1C(=O)N1CCC(N(C)C(=O)C(F)(F)F)CC1

RIT-AID-50eb7195-1
0.208

View
CC(=O)c1ccc(N2CCN(Cc3c(O)ccc4ccncc34)CC2)cc1

UNK-UNK-2ede4078-11
0.208

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O=C(Cc1ccncc1Cl)Nc1cncc2ccccc12

RAL-THA-2d450e86-34
0.205

View
N[C@H](C(=O)Nc1cncc2ccccc12)c1ccccc1

MAK-UNK-f481d203-4
0.203

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N[C@@H](C(=O)Nc1cncc2ccccc12)c1ccccc1

MAK-UNK-f481d203-3
0.203

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NC(C(=O)Nc1cncc2ccccc12)c1ccccc1

MAK-UNK-919546f0-2
0.203

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C=CC(=O)Nc1cncc2ccccc12

LON-WEI-af038623-3
0.200

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COc1ccncc1NC(=O)c1csc(CCN)n1

MAR-TRE-67513f76-49
0.200

View
Cc1ccncc1Nc1cccc(N)n1

MIH-UNI-3396182e-1
0.194

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

PET-UNK-abc197b8-1
0.193

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

VLA-UCB-1dbca3b4-18
0.193

View
Brc1cccnc1

MAK-UNK-2c1752f0-3
0.190

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O=C(Nc1cncc2cnccc12)[C@@H]1CCOc2cc(Cl)c(Cl)cc21

VLA-UNK-56836b69-4
0.190

View
O=C1CCN(c2cncc3ccccc23)C(=O)N1c1ccccc1Cl

DAR-DIA-0f7b7cd9-10
0.190

View
O=c1sn(-c2cncc3ccccc23)c(=O)n1Cc1ccccc1

DAR-DIA-0f7b7cd9-3
0.189

View
CN(C(=O)Cc1cc(F)cc(F)c1)c1cncc2ccccc12

ALF-EVA-a24cc7ce-7
0.189

View
O=C(NCc1cccc(Cl)c1)c1cncc2ccccc12

ALP-POS-76eab5ce-2
0.189

View
Nc1nn(C(=O)C2CCOc3ccc(Cl)cc32)c2ccncc12

ALP-POS-902f21bb-2
0.188

View
O=C(Nc1ccc2cncc(F)c2c1)C1COc2ccc(Cl)cc21

ALF-EVA-a24cc7ce-4
0.188

View
Cc1ccncc1-c1ccc(S(N)(=O)=O)cc1

WAR-XCH-b72a1bbc-4
0.186

View
NS(=O)(=O)c1cncc(NC(=O)N(c2ccccc2)c2ccc3cnccc3c2)c1

IAN-BAS-0ac8c25d-1
0.186

View
O=C1N(c2cccc(Cl)c2)CC2(CCCCC2)CN1c1cncc2ccccc12

DAR-DIA-5d6f1b43-12
0.186

View
O=C(Nc1cncc2ccccc12)N(c1ccc(Cl)cc1)c1ccc(Cl)cc1

RYA-UNI-14580791-1
0.186

View
O=C1CCN(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-13
0.185

View
O=C(Nc1cncc2ccccc12)c1ccnc2cc(Cl)c(Cl)cc12

MAT-POS-d8472c4f-4
0.185

View
O=C(Nc1cccc2cnccc12)c1ccc(Cl)cc1F

UNK-UNK-2ede4078-23
0.184

View
O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)c(F)cc21

ALP-UNI-3735e77e-3
0.184

View
O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)c(F)cc21

RAL-THA-05e671eb-11
0.184

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CC(C)Nc1cccnc1

MAK-UNK-2c1752f0-4
0.184

View
O=C(Cc1ccccc1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-37
0.183

View
O=C(Cc1ccc(F)cc1)Nc1cncc2ccccc12

RAL-THA-2d450e86-7
0.183

View
N#Cc1cncc(NC(=O)Cc2cncc3cnccc23)c1

BEN-DND-61647d40-5
0.182

View
Cc1ccncc1NC(=O)[C@@H]1C[C@H]1CF

ERI-UCB-5b47150d-6
0.182

View
O=C(Nc1cncc2cnccc12)[C@@H]1CCOc2cc(F)c(Cl)cc21

PET-UNK-f4e47ebd-6
0.182

View
O=C(CC1CCCC(C(F)F)C1O)N(CO)c1cncc2ccccc12

MAK-UNK-c749d764-5
0.181

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O=C(Cc1cncc(F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-35
0.181

View
O=C(Cc1cc(F)cc(F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-16
0.181

View
O=C1c2ccc(Cl)cc2[C@@]2(CCN(c3cncc4ccccc34)C2=O)CN1Cc1ccno1

PET-UNK-37c7074c-1
0.180

View
O=C1c2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)CN1Cc1ccno1

PET-UNK-37c7074c-3
0.180

View
O=C1CN(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-3
0.179

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

DAR-DIA-0f7b7cd9-7
0.179

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

PET-UNK-7be94445-1
0.179

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Nc1cncnc1

AAR-POS-d2a4d1df-18
0.179

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O=C(Nc1cccc2cnccc12)c1nc(N2CCCC2)ncc1Cl

UNK-UNK-2ede4078-30
0.179

View
Cc1ccncc1NC(=O)c1csc(CCN)n1

MAR-TRE-67513f76-68
0.178

View
Cc1ccncc1Nc1ccc(CCS(N)(=O)=O)c(N)n1

MIH-UNI-3396182e-4
0.178

View
O=C1N(c2cncc3ccccc23)CCCC12CCNc1cc(Cl)c(Cl)cc12

ALP-POS-e0fe77e5-10
0.178

View
O=C1NCC2(C(=O)Nc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

YVE-CNR-7d92d73e-1
0.178

View
CS(=O)(=O)CCN(Cc1cccc2ccc(CN)cc12)C(=O)Cc1cnccc1N

MAR-KIN-1c1f987c-1
0.178

View
O=C1C(c2cncc3ccccc23)=CCN1c1cccc(Cl)c1

PET-UNK-b870596d-1
0.177

View
O=C(Cc1cncc2ccccc12)Nc1ccccc1

DAR-DIA-23aa0b97-20
0.176

View
O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)c(Cl)cc21

RYA-UNI-6d7114fd-1
0.176

View
O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)c(Cl)cc21

ALP-POS-869ac754-1
0.176

View
NCN(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-19
0.176

View
CS(=O)(=O)N(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-33
0.176

View
O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)c(Cl)cc21

RAL-THA-05e671eb-2
0.176

View
O=C(Cc1cncc2ccccc12)Nc1cccc(Oc2cccnc2)c1

ERI-UCB-ce40166b-4
0.176

View
O=C(Nc1nccc2cnccc12)C1COc2ccc(Cl)cc21

ALF-EVA-a24cc7ce-8
0.176

View
O=C(Cc1ccccc1)Nc1cncc2ccccc12

RAL-THA-2d450e86-1
0.176

View
CN1CCN(C(=O)Cc2cncc3ccccc23)CC1COc1cccnc1

MIC-UNK-460e637d-3
0.176

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Discussion:

Contributor: Ed J Griffen, MedChemica Consultancy Ltd - Mon, 22 Nov 2021 16:18:55 +0000