Molecule Details

ABI-SAT-ad50dfa5-2 View Submission
N#Cc1cn2cnnc2c(N[C@@H]2N=CN(c3cccc(Cl)c3)C2=O)n1
Molecular Properties
SMILES:
N#Cc1cn2cnnc2c(N[C@@H]2N=CN(c3cccc(Cl)c3)C2=O)n1
MW: 352.06
Fraction sp3: 0.07
HBA: 8
HBD: 1
Rotatable Bonds: 3
TPSA: 111.57
cLogP: 1.46
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C1[C@H](Nc2nccn3cnnc23)N=CN1c1cccc(Cl)c1

ABI-SAT-ad50dfa5-1
0.616

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O=C1[C@H](Nc2nccn3cnnc23)CCN1c1cccc(Cl)c1

JAG-UCB-4709a583-1
0.349

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Cc1ccn2cnnc2c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-c8e7a002-4
0.267

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N#C[C@H]1CC[C@@H](c2cccc(Cl)c2)C(=O)N1c1nncn1C1CC1

PET-UNK-67cd1298-1
0.262

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O=C(Cc1cccc(Cl)c1)Nc1c(Cl)ncn2cnnc12

EDJ-MED-c8e7a002-7
0.260

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O=C(Cc1cccc(Cl)c1)Nc1cncn2cnnc12

EDJ-MED-076d6e64-1
0.248

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O=C(Nc1nncn1C1CC1)C1(c2cccc(Cl)c2)CCCCC1

NAU-LAT-e1818702-6
0.231

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O=C1[C@H](c2cccc(Cl)c2)CCCN1c1nncn1C1CC1

PET-UNK-fcd64629-1
0.231

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O=C(Cc1cccc(Cl)c1)Nc1ncn2ccccc12

EDJ-MED-50fe53e8-3
0.229

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O=C(Nc1nncn1C1CC1)C1(c2cccc(Cl)c2)CCOCC1

NAU-LAT-e1818702-5
0.227

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O=C(/C=C/c1cccc(Cl)c1)Nc1nncn1C1CC1

NAU-LAT-e1818702-3
0.226

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O=C(Cc1cccc(Cl)c1)Nn1cnnc1

JAN-GHE-5a013bed-5
0.226

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NC(=O)Cn1cnc2c(nnn2-c2cccc(Cl)c2)c1=O

JAG-UCB-ef2c0e8e-1
0.224

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O=C1C[C@@H](c2cccc(Cl)c2)C(=O)N1c1nncn1C1CC1

VLA-UCB-53bdeed6-1
0.224

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

DAR-DIA-5d6f1b43-12
0.222

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Cc1nn(C)cc1-c1cn(-c2cccc(Cl)c2)c(=O)c(-c2cncc3ccccc23)c1C

DAR-DIA-5d6f1b43-25
0.221

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

JAN-GHE-83b26c96-18
0.220

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Cc1ccncc1-c1cc(C#N)cn(-c2cccc(Cl)c2)c1=O

ADA-UCB-6c2cb422-6
0.218

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Cc1ccnnc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-15
0.218

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O=C(Nc1nncn1C1CC1)C(F)(F)c1cccc(Cl)c1

NAU-LAT-e1818702-4
0.215

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O=C(Cc1cccc(Cl)c1)Nc1nncn1-c1ccccc1

NAU-LAT-e1818702-8
0.215

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N#Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

MAK-UNK-6ca90168-23
0.212

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Cc1ccncc1C1CCN(c2cccc(Cl)c2)C1=O

EDJ-MED-e66f2cc5-2
0.210

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O=C(Cc1cccc(Cl)c1)Nn1cnnc1C1CC1

JAN-GHE-f4ca5a00-16
0.210

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Nc1cncc2c1CCCC21CCCN(c2cccc(Cl)c2)C1=O

DAR-DIA-5a24bef0-11
0.209

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Cc1cc(C)n(-c2cn(-c3cccc(Cl)c3)c(=O)c(-c3cncc4ccccc34)c2C)n1

DAR-DIA-5d6f1b43-24
0.208

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N#Cc1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

PET-UNK-6314f867-3
0.207

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C[n+]1ccn(CCc2cccc(Cl)c2)c1C#N

AAR-RCN-521d1733-1
0.206

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O=C1NC[C@@H](c2cccc(Cl)c2)C(=O)N1c1cccnc1

PET-UNK-4dc48bbe-1
0.206

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O=C1N[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1nncn1C1CC1

ADA-UCB-b1b30a00-4
0.205

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CCNc1ncc(C#N)cc1CCN[C@H]1CN(C(C)=O)CCN1S(=O)(=O)c1cccc(Cl)c1

BEN-DND-362d364a-3
0.205

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Cc1nn(C)cc1-c1cc(-c2cncc3ccccc23)c(=O)n(-c2cccc(Cl)c2)c1

DAR-DIA-5d6f1b43-26
0.203

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N#Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

AGN-NEW-c7b24fe3-4
0.202

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O=C(Cc1cccc(Cl)c1)Nc1c(Cl)ncn2c(O)nnc12

EDJ-MED-c8e7a002-17
0.202

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O=c1c2cc(-c3ccccc3)sc2nc(O)n1-c1cccc(Cl)c1

HAO-BIO-c9aafde3-11
0.202

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Nc1cncc2c1CCCC21CCN(c2cccc(Cl)c2)C1=O

DAR-DIA-5a24bef0-12
0.202

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O=C1N(c2nncn2C2CC2)CCO[C@@]12CCOc1ccc(Cl)cc12

EDG-MED-a20b5824-2
0.202

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CC1CN(C(=O)c2cncc3ccccc23)CC(=O)N1c1cccc(Cl)c1

ERI-UCB-d6de1f3c-7
0.202

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CS(=O)(=O)NCC1CN(c2cccc(Cl)c2)C(=O)CN1C(=O)c1cncc2ccccc12

MIC-UNK-25b9c114-1
0.202

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Cn1c(C#N)nc(Cc2cccc(Cl)c2)c1NC(=O)c1ccc(=O)[nH]n1

DAR-DIA-bd041b9b-28
0.200

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C[n+]1ccn(CCCc2cccc(Cl)c2)c1C#N

AAR-RCN-dbf5c5ee-1
0.200

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NS(=O)(=O)NCC1CN(c2cccc(Cl)c2)C(=O)CN1C(=O)c1cncc2ccccc12

MIC-UNK-25b9c114-2
0.200

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O=C(Cc1cccc(Cl)c1)Nc1nncn1C1CC1

NAU-LAT-e1818702-1
0.200

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O=C(Cc1cccc(Cl)c1)Nc1nncn1C1CC1

JAN-GHE-f4ca5a00-12
0.200

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N#Cc1ccccc1C1CC(c2cccc(Cl)c2)C(=O)N(c2cncc3ccccc23)C1

DAR-DIA-f6ee7aeb-1
0.200

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CNCC1CC1(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-12
0.200

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O=C(Cn1nc2c(-c3nc(-c4cccc(Cl)c4)no3)cccn2c1=O)NC1CCCC1

KOV-VNK-5e1a909f-39
0.198

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Cn1c(C#N)nc(Cc2cccc(Cl)c2)c1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-27
0.198

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O=C(Nc1c(Cl)ncn2cnnc12)C1CCOc2ccc(Cl)cc21

JAG-UCB-52b62a6f-2
0.198

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

DAR-DIA-0f7b7cd9-7
0.198

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O=C(Nc1nncn1C1CC1)[C@@H]1CC[C@@H](O)c2ccc(Cl)cc21

JAN-GHE-299e5c7e-3
0.198

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O=C1N(c2cccc(Cl)c2)CCCN1c1cncc2ccccc12

PET-UNK-7be94445-1
0.198

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Cn1ccc(=O)cc1C(=O)N1CCN(c2cccc(Cl)c2)CC1

PET-UNK-82544c07-1
0.198

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CCn1c(C)cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1C

UNK-UNK-2ede4078-93
0.198

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Cn1cnnc1NC(=O)Cc1cccc(Cl)c1

JAG-UCB-a3ef7265-17
0.198

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O=C(Cc1cccc(Cl)c1)Nn1cn[nH]c1=O

JAN-GHE-5a013bed-4
0.198

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Cn1cnnc1NC(=O)Cc1cccc(Cl)c1

NAU-LAT-e1818702-7
0.198

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N#Cc1nccn1CCc1cccc(Cl)c1

AAR-RCN-28a8122f-1
0.198

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N#CCc1nnc(-c2cccc(Cl)c2)[nH]1

MAR-TRE-1c920f6f-88
0.198

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CNc1nccc(-c2cn(-c3cccc(Cl)c3)c(=O)c(-c3cncc4ccccc34)c2C)n1

DAR-DIA-5d6f1b43-27
0.197

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O=C(c1cncc2ccccc12)N1CCN(c2cccc(Cl)c2)C(=O)C1

ERI-UCB-d6de1f3c-2
0.197

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Cc1ccncc1CN1C(=O)C(=O)c2ccc(-c3cccc(Cl)c3)cc21

DAR-DIA-53551c05-3
0.197

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O=C(c1cncc2ccccc12)N1CCN(c2cccc(Cl)c2)CC1

MAT-POS-54c4bf04-3
0.196

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O=C1Nc2ccccc2C1N1C(=O)CC(c2cccc(Cl)c2)C1=O

VLA-UCB-1dbca3b4-7
0.196

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O=C(Cc1cccc(Cl)c1)Nn1nnc2ccccc21

MAT-POS-bfb445d4-2
0.196

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O=C(Cc1cccc(Cl)c1)Nn1cncc1C1CC1

JAN-GHE-f4ca5a00-14
0.196

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Cc1c(-c2ccnc(NC3CC3)n2)cn(-c2cccc(Cl)c2)c(=O)c1-c1cncc2ccccc12

DAR-DIA-5d6f1b43-29
0.196

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CC(=O)N1CCC2C(C1)CN(c1cncc3ccccc13)C(=O)N2c1cccc(Cl)c1

MIC-UNK-9582b2c5-3
0.195

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Cc1ccn2cnnc2c1NC(=O)C1CCOc2ccc(Cl)cc21

JAG-UCB-52b62a6f-11
0.195

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O=c1c(-c2cncc3ccccc23)cc(C2CCCCC2)cn1-c1cccc(Cl)c1

DAR-DIA-5d6f1b43-22
0.195

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Cc1ccncc1-n1cc(C#N)cc(-c2cccc(Cl)c2)c1=O

ADA-UCB-6c2cb422-5
0.195

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N#Cc1ccc(NC(=O)CC2(c3cccc(Cl)c3)CCCCC2)nc1

WAR-XCH-72a8c209-1
0.195

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O=C(NCc1nncn1C1CC1)c1cccc(Cl)c1

NAU-LAT-e1818702-11
0.194

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Cc1ccncc1N1C(=O)CCN(c2cccc(Cl)c2)C1=O

PET-UNK-5eca9d1d-3
0.194

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CC(=O)NCC1CN(C(=O)c2cncc3ccccc23)CC(=O)N1c1cccc(Cl)c1

MIC-UNK-02d7a284-3
0.194

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O=C1N(c2nncn2C2CC2)CC[C@@]12CCOc1ccc(Cl)cc12

EDG-MED-fe7487f8-12
0.193

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N#Cc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

PET-UNK-6314f867-2
0.193

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O=C(Nc1nncn1C1CC1)[C@H]1CCNc2ccc(Cl)cc21

EDG-MED-fe7487f8-4
0.193

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NS(=O)(=O)c1ccc(N2CCC(NC3(c4cccc(Cl)c4)CCCC3)CC2)cc1

WAR-XCH-b6889685-36
0.193

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N#Cc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-c20a539d-5
0.193

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Cc1ccncc1-n1c(=O)ccn(-c2cccc(Cl)c2)c1=O

PET-UNK-5eca9d1d-2
0.193

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CC(C(=O)Nc1nncn1C1CC1)c1cccc(Cl)c1

BRU-CON-67e07230-1
0.193

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O=C(CCc1cccc(Cl)c1)Nc1nncn1C1CC1

NAU-LAT-e1818702-2
0.193

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O=C(c1cc(=O)cc[nH]1)N1CCN(c2cccc(Cl)c2)CC1

MAT-POS-8fd29122-2
0.192

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O=c1ccn(-c2cccc(Cl)c2)c(=O)n1-c1cccnc1

PET-UNK-4dc48bbe-5
0.192

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O=C(Cc1cccc(Cl)c1)Nc1nncs1

NAU-LAT-e1818702-10
0.192

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CN(C)CC(NC(=O)CCl)c1cccc(Cl)c1

DAV-CRI-3edb475e-5
0.192

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O=C(Cc1cccc(Cl)c1)Nc1nncs1

JAN-GHE-5a013bed-7
0.192

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

PET-UNK-c9c1e0d8-4
0.191

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O=C1C(c2cccc(Cl)c2)CCN1c1cncc2ccccc12

GIA-UNK-80c9bc96-1
0.191

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

EDG-MED-5d232de5-8
0.191

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O=C1N(c2cncc3ccccc23)CC[C@]1(O)c1cccc(Cl)c1

MAT-POS-8695a11f-3
0.191

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O=C1N(c2cncc3ccccc23)CC[C@@]1(O)c1cccc(Cl)c1

MAT-POS-8695a11f-1
0.191

View
O=C1N(c2cncc3ccccc23)CCC1(O)c1cccc(Cl)c1

MAT-POS-d8472c4f-1
0.191

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

EDG-MED-5d232de5-7
0.191

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O=C1N(c2cccc(Cl)c2)CCN1c1cncc2ccccc12

PET-UNK-7be94445-2
0.191

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Cc1ccncc1N1CCC(c2cccc(Cl)c2)C1=O

EDJ-MED-e66f2cc5-1
0.191

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O=C(Cc1cccc(Cl)c1)Nc1c(Cl)ncn2nnnc12

EDJ-MED-c8e7a002-8
0.191

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O=C1CCN(c2cccc(Cl)c2)C(=O)N1c1cccnc1

PET-UNK-4dc48bbe-2
0.190

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O=C1C[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1nncn1C1CC1

VLA-UCB-53bdeed6-4
0.190

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Discussion:

Contributor: Abintha, SATEC - Mon, 01 Jun 2020 16:08:23 +0000