Standard InChI: InChI=1S/C19H15N5O4/c1-2-28-19(25)17-16-15(13-5-3-4-6-14(13)18(20)21-16)22-23(17)11-7-9-12(10-8-11)24(26)27/h3-10H,2H2,1H3,(H2,20,21)
Standard InChI Key: URUDLHIBAKTBOV-UHFFFAOYSA-N
Associated Targets(non-human)
Botrytis fabae 182 Activities
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Fusarium oxysporum 3998 Activities
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Pseudomonas aeruginosa 123386 Activities
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Escherichia coli 133304 Activities
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Bacillus subtilis 32866 Activities
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Bacillus thuringiensis 718 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: 377.36
Molecular Weight (Monoisotopic): 377.1124
AlogP: 3.07
#Rotatable Bonds: 4
Polar Surface Area: 126.90
Molecular Species: NEUTRAL
HBA: 7
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 9
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 8.46
CX LogP: 4.09
CX LogD: 3.02
Aromatic Rings: 4
Heavy Atoms: 28
QED Weighted: 0.32
Np Likeness Score: -1.13
References
1.Fadda AA, Afsah el-SM, Awad RS.. (2013) Synthesis and antimicrobial activity of some new benzo and naphthonitrile derivatives., 60 [PMID:23318903][10.1016/j.ejmech.2012.11.017]
