Molecule Details

ABI-SAT-95eab675-2 View Submission
N#CC1=NNC1O
Molecular Properties
SMILES:
N#CC1=NNC1O
MW: 97.03
Fraction sp3: 0.33
HBA: 4
HBD: 2
Rotatable Bonds: 0
TPSA: 68.41
cLogP: -1.21
Covalent Warhead: ✗
Covalent Fragment: ✗

N#CC1=NCC1F

ABI-SAT-95eab675-3
0.310

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

ABI-SAT-897caeb8-6
0.275

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N#Cc1nc(O)c[nH]1

MAK-UNK-7732b35b-3
0.273

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N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.269

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.242

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
0.231

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N#CC1CNC1

MAK-UNK-9b4e5ff2-8
0.222

View
N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.216

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N#CC1=NCC1

ABI-SAT-95eab675-4
0.214

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CC1C(O)C1C#N

ASH-UNK-e28bb067-1
0.214

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.212

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COc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-5
0.211

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CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.211

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CNc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-9
0.211

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N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.207

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.206

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.200

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.200

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N#CC1=NC=CC1CNC(=O)CCl

YOI-UNK-4c10088f-2
0.200

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.200

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.195

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Cc1[nH]sc1C#N

ABI-SAT-27442b71-1
0.194

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N#CC1=C(CO)S1

ABI-SAT-f7794817-2
0.194

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.194

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N#Cc1cc(O)nc2[nH]ccc12

MAR-TRE-3159af1a-83
0.191

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.189

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.189

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N#CCC1C(O)C1F

ABI-SAT-2adc218e-8
0.188

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

ABI-SAT-aa268ad7-6
0.188

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.184

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N#CC1C(F)C1CO

ABI-SAT-f7794817-4
0.182

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N#Cc1nc(CNC(=O)CCl)c(CNC(=O)CCl)c(CNC(=O)CCl)n1

MAK-UNK-72659d64-18
0.180

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C=CC(=O)Nc1cnccc1C#N

MAK-UNK-6ca90168-28
0.180

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N#CC1ONO1

MAK-UNK-9b4e5ff2-10
0.179

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COCc1c(Br)c(C)nc(OCC(=O)O)c1C#N

MAR-TRE-6c5ef77a-94
0.179

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COc1cc(OC)[n+](C)c(C#N)n1

AAR-RCN-390aeb1f-1
0.178

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N#Cc1nc(NC(=O)CCl)cc(NC(=O)CCl)n1

MAK-UNK-72659d64-10
0.178

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N#Cc1ccc2c(n1)S(=O)(=O)N2

ABI-SAT-aa268ad7-5
0.178

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N#CC1C(O)C1C(N)=O

ABI-SAT-2adc218e-9
0.176

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Cc1nnc(C#N)s1

ABI-SAT-aa268ad7-11
0.176

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CCOC(=O)C(C#N)N(O)c1cncnc1

MAR-TRE-85681e92-35
0.176

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N#Cc1nncs1

MAK-UNK-987948f6-14
0.176

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N#CC1CCC(O)CC1=O

ABI-SAT-2adc218e-3
0.175

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Cc1ncc(Cc2cnc(C#N)[nH]2)[nH]1

MAK-UNK-7732b35b-11
0.174

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

MAK-UNK-72659d64-5
0.173

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N#Cc1c(Cl)c1=O

ABI-SAT-f7794817-3
0.172

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N#CC1CNO1

MAK-UNK-9b4e5ff2-9
0.172

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.171

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.171

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.171

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.171

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.171

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

MAK-UNK-72659d64-14
0.170

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N#Cc1nc(NC(=O)CCl)c(NC(=O)CCl)c(NC(=O)CCl)n1

MAK-UNK-72659d64-17
0.170

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N#Cc1c[nH]nc1Cc1cccnc1

STE-UNK-dfade101-1
0.170

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N#Cc1coc(NC(=O)Nc2cccnc2)n1

DAR-DIA-842b4336-6
0.169

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N#Cc1cccnc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-a9136c7b-43
0.167

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N#CC1CNC(=O)C1

SAD-SAT-edc8a235-2
0.167

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

AAR-RCN-9f0de475-1
0.167

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Cc1ccc(C#N)c(SCC(=O)O)n1

MAR-TRE-a3327163-24
0.167

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N#CC1C=NC1

MAK-UNK-9b4e5ff2-7
0.167

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N#Cc1ncc(Cc2cnc[nH]2)[nH]1

MAK-UNK-7732b35b-12
0.167

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N#Cc1nc(N)ncc1S(=O)(=O)C1CCN(C(=O)CCl)CC1

SAD-SAT-89668ff1-9
0.164

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CCOC(=O)COc1nc(C)c(Br)c(COC)c1C#N

MAR-TRE-6c5ef77a-99
0.164

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Cc1nc(C#N)n(C)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-26
0.164

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CC1CNCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-3
0.164

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Cc1ccc(C#N)c(SCC(N)=O)n1

MAR-TRE-a3327163-37
0.163

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CSc1nc(C)c(C(C)=O)cc1C#N

MAR-TRE-6c5ef77a-89
0.163

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CC(=O)Nn1cnc(=O)c(C#N)c1

MAR-TRE-3724962b-26
0.163

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N#Cc1nc(CNC(=O)CCl)cc(CNC(=O)CCl)n1

MAK-UNK-72659d64-12
0.163

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N#CC1CN(C(=O)CCl)C1O

ASH-UNK-e28bb067-9
0.163

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CC(C)c1nc(CC#N)n[nH]1

MAR-TRE-6c5ef77a-52
0.163

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.163

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.163

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

MAR-TRE-6c5ef77a-98
0.163

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Cc1nc(C#N)n(C)c1NC(=O)c1ccc(=O)[nH]n1

DAR-DIA-bd041b9b-25
0.161

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CC1NCCN(c2ccc(C#N)nc2)C1C

JOH-UNI-522b0723-5
0.161

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Cc1ccc(C#N)c(SCc2ccc(C(=O)O)cc2)n1

MAR-TRE-14ce9fd6-65
0.161

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Cn1ccn(-c2nc(C#N)c(C#N)[nH]2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-36
0.161

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C=CC(=O)N(C(=O)Cc1cc(C#N)cc(OC2CC(=O)N2)c1)c1cccnc1

TRY-UNI-69298daf-6
0.160

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N#Cc1nccc(NC(=O)CCl)n1

MAK-UNK-72659d64-1
0.160

View
N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.159

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.159

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.158

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.158

View
CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.158

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N#CC1CC(C(F)(F)F)C1O

ABI-SAT-2adc218e-10
0.158

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

MAR-TRE-14ce9fd6-2
0.158

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.158

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

MAR-TRE-0fda4e82-22
0.157

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N#CCCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-78
0.157

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CN(CC(=N)N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-5
0.157

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CN(Cc1cc(CN(C)C(=O)CCl)nc(C#N)n1)C(=O)CCl

MAK-UNK-72659d64-16
0.157

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

MAR-TRE-0fda4e82-21
0.157

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CCn1cc(CCNC(C)=O)c2cc(C#N)ccc21

PET-SGC-708ec5d8-1
0.156

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N#Cc1cc2c(nc1SC1CCCCC1O)CCCC2

MAR-TRE-14ce9fd6-46
0.156

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

TRY-UNI-69298daf-4
0.156

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.156

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CC(=O)C(=O)c1cpc(C#N)[nH]1

ABI-SAT-897caeb8-2
0.156

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.156

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Discussion:

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