Standard InChI: InChI=1S/C12H13ClN4O2/c1-18-10-5-11(19-2)17-12(16-10)15-7-8-3-4-9(13)14-6-8/h3-6H,7H2,1-2H3,(H,15,16,17)
Standard InChI Key: FKDKQSRWFOJRJE-UHFFFAOYSA-N
Associated Targets(non-human)
Thanatephorus cucumeris 609 Activities
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Sclerotinia sclerotiorum 877 Activities
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Ceratobasidium cereale 139 Activities
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Rhizoctonia solani 2251 Activities
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Phytophthora infestans 820 Activities
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Macrophoma 17 Activities
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Fusarium fujikuroi 210 Activities
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Fusarium graminearum 1554 Activities
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Mycosphaerella arachidis 441 Activities
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Bipolaris maydis 114 Activities
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Botrytis cinerea 4183 Activities
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Alternaria solani 773 Activities
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Alternaria mali 94 Activities
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Alternaria kikuchiana 71 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type: Small molecule
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 280.71
Molecular Weight (Monoisotopic): 280.0727
AlogP: 2.15
#Rotatable Bonds: 5
Polar Surface Area: 69.16
Molecular Species: NEUTRAL
HBA: 6
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 6
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.96
CX Basic pKa: 5.45
CX LogP: 2.41
CX LogD: 2.40
Aromatic Rings: 2
Heavy Atoms: 19
QED Weighted: 0.85
Np Likeness Score: -1.52
References
1.Sun L, Wu J, Zhang L, Luo M, Sun D.. (2011) Synthesis and Antifungal Activities of Some Novel Pyrimidine Derivatives, 16 (7):[10.3390/molecules16075618]