Standard InChI: InChI=1S/C20H18N4O3/c1-3-27-20(25)18-17-16(14-6-4-5-7-15(14)19(21)22-17)23-24(18)12-8-10-13(26-2)11-9-12/h4-11H,3H2,1-2H3,(H2,21,22)
Standard InChI Key: WKFQWZLDJUOMOC-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: 362.39
Molecular Weight (Monoisotopic): 362.1379
AlogP: 3.17
#Rotatable Bonds: 4
Polar Surface Area: 92.99
Molecular Species: NEUTRAL
HBA: 6
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 7
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 8.46
CX LogP: 4.00
CX LogD: 2.92
Aromatic Rings: 4
Heavy Atoms: 27
QED Weighted: 0.55
Np Likeness Score: -0.80
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]
