Molecule Details

ABI-SAT-95eab675-4 View Submission
N#CC1=NCC1
Molecular Properties
SMILES:
N#CC1=NCC1
MW: 80.04
Fraction sp3: 0.5
HBA: 2
HBD: 0
Rotatable Bonds: 0
TPSA: 36.15
cLogP: 0.35
Covalent Warhead: ✗
Covalent Fragment: ✗

N#CC1=NCC1F

ABI-SAT-95eab675-3
0.308

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N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.261

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N#CC1=NCN(C(=O)CCl)C1

SAD-SAT-6b5a89f0-3
0.256

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N#CC1CC1

MAK-UNK-95198336-1
0.238

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.233

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.222

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N#CC1CCC1

MAK-UNK-9b4e5ff2-6
0.217

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N#CC1=NNC1O

ABI-SAT-95eab675-2
0.214

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COc1nc(C#N)c(N(C)C)o1

MAR-TRE-6c5ef77a-98
0.211

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N#Cc1nncs1

MAK-UNK-987948f6-14
0.200

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CS(=O)(=O)C1=C(C#N)C1

MAK-UNK-95198336-17
0.200

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N#Cc1c(Cl)c1=O

ABI-SAT-f7794817-3
0.200

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Cc1nnc(C#N)s1

ABI-SAT-aa268ad7-11
0.200

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.200

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.195

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.194

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.194

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.194

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.194

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.194

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.194

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N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.192

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N#CC1C=NC1

MAK-UNK-9b4e5ff2-7
0.192

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CN(c1nccnc1C#N)S(C)(=O)=O

DRV-UNK-7620afc8-1
0.190

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.189

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.188

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N#Cc1nc(O)c[nH]1

MAK-UNK-7732b35b-3
0.188

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.188

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CN(C(=O)CCl)c1cc(N(C)C(=O)CCl)nc(C#N)n1

MAK-UNK-72659d64-14
0.186

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N#CC(F)C1CC1

ABI-SAT-128a7dc3-4
0.185

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N#CCCN(CCC#N)c1nc2c(s1)CCCC2

MAR-TRE-1c920f6f-9
0.184

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Cc1[nH]sc1C#N

ABI-SAT-27442b71-1
0.179

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N#CC1=C(CO)S1

ABI-SAT-f7794817-2
0.179

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.176

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.176

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.176

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.176

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.176

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.176

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N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.175

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.175

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N#CC1=NN=C(C(=O)C(=O)F)C1O

ABI-SAT-897caeb8-6
0.175

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N#CC12CC1C2

MAK-UNK-95198336-2
0.174

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N#Cc1cc(C2CCCCC2)ccn1

ABI-SAT-aa268ad7-7
0.174

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Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.172

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.171

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.171

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.171

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.171

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.171

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CC#N

MAK-UNK-4b073b5c-7
0.167

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N#CCl

MAK-UNK-4b073b5c-9
0.167

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N#CC1C2CC12

MAK-UNK-9b4e5ff2-3
0.167

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
0.167

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CC1(C)OB(c2cnc(C#N)nc2)OC1(C)C

AAR-RCN-67438d21-1
0.167

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CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.167

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N#CC1=C(C=S)N=NC1=O

ABI-SAT-897caeb8-1
0.167

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CNc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-9
0.167

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COc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-5
0.167

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CN(C(=O)CCl)c1ccnc(C#N)n1

MAK-UNK-72659d64-5
0.163

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N#CC1CCC(O)CC1=O

ABI-SAT-2adc218e-3
0.162

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.160

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N#CC1CNC1

MAK-UNK-9b4e5ff2-8
0.160

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N#CC1CC1F

ABI-SAT-3cb25904-6
0.160

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CSc1nc2c(cc1C#N)CCCCC2

MAR-TRE-14ce9fd6-91
0.160

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Cc1cccc(CN2CCC(C#N)CC2)c1

JOO-PER-74f994a9-1
0.160

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N#CC1OCO1

MAK-UNK-9b4e5ff2-11
0.160

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CN(C(=O)CCl)c1cnc(C#N)nc1

MAK-UNK-72659d64-7
0.159

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Cc1cc(C)c(C#N)c(SC2CCCCC2=O)n1

MAR-TRE-14ce9fd6-53
0.158

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CSc1nc(N)nc(SC2C=CCCC2)c1C#N

MAR-TRE-f5c2d31c-61
0.158

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CC1CN(C)CCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-4
0.157

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CC1COCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-1
0.157

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.156

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N#Cc1cc(O)nc2[nH]ccc12

MAR-TRE-3159af1a-83
0.156

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N#Cc1ncc(-c2ccsc2)[nH]1

MAK-UNK-7732b35b-18
0.156

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Cc1cc(C)[n+](C)c(C#N)n1

AAR-RCN-9f0de475-1
0.154

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CC1OCCN(c2ccc(C#N)nc2)C1C

JOH-UNI-522b0723-2
0.154

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CC1C(C)N(c2ccc(C#N)nc2)CCN1C

JOH-UNI-522b0723-6
0.154

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CC1CNCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-3
0.154

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N#CC1CNO1

MAK-UNK-9b4e5ff2-9
0.154

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.154

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CSc1nc2c(cc1C#N)C(=O)CCC2

MAR-TRE-1c920f6f-85
0.154

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CN(c1ccc(C#N)cn1)C1CCN(C(=O)CCl)CC1

VIK-SYN-9a3d118a-8
0.153

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.152

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N#Cc1ccc2c(n1)C(C(F)(F)F)N2

ABI-SAT-aa268ad7-6
0.152

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N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.152

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N#CC1CNC(=O)C1

SAD-SAT-edc8a235-2
0.152

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N#Cc1ncc(CCc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-9
0.152

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CC1NCCN(c2ccc(C#N)nc2)C1C

JOH-UNI-522b0723-5
0.151

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CC(=O)N1CCN(Cc2cccc(C#N)c2)CC1

PAT-UNK-b2d83456-1
0.151

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CCOC1CN=C2C(C#N)=CC=CN21

MAR-TRE-a3327163-86
0.151

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Cn1nnnc1SCC#N

MAR-TRE-6c5ef77a-90
0.150

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.150

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.150

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CN(C)c1nc(SCC#N)nc(N(C)C)n1

MAR-TRE-6c5ef77a-91
0.150

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N#CC(c1ccccc1)N(O)c1cncnc1

MAR-TRE-85681e92-75
0.149

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Cc1nc(N(CCC#N)CCC#N)sc1C(C)(C)C

MAR-TRE-0fda4e82-28
0.149

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C=CC(=O)N(C(=O)Cc1cc(C#N)cc(OC2CC(=O)N2)c1)c1cncnc1

TRY-UNI-69298daf-4
0.149

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N#Cc1ccc(CN2CCC(C3CCNC3)CC2)cc1

LON-WEI-5e7d1b3e-32
0.148

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Cc1nc(SCC(=O)C2CC2)c(C#N)c(C)c1C

MAR-TRE-14ce9fd6-2
0.148

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Discussion:

Contributor: Abintha, SATEC - Wed, 27 May 2020 01:18:09 +0000