ID: ALA4577601

Max Phase: Preclinical

Molecular Formula: C6H11N13

Molecular Weight: 265.25

Molecule Type: Unknown

Representations

Canonical SMILES:  N=C(N)Nc1nnn(CCn2nnc(C(=N)N)n2)n1

Standard InChI:  InChI=1S/C6H11N13/c7-3(8)4-12-16-18(14-4)1-2-19-15-6(13-17-19)11-5(9)10/h1-2H2,(H3,7,8)(H4,9,10,11,15)

Standard InChI Key:  KZOGUYBKZQZUKD-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 265.25

Molecular Weight (Monoisotopic): 265.1260

AlogP: -3.05

#Rotatable Bonds: 5

Polar Surface Area: 198.97

Molecular Species: NEUTRAL

HBA: 10

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 5.52

CX LogP: -0.93

CX LogD: -0.94

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.27

Np Likeness Score: -1.29

References

1. Gao F, Xiao J, Huang G..  (2019)  Current scenario of tetrazole hybrids for antibacterial activity.,  184  [PMID:31605865] [10.1016/j.ejmech.2019.111744]

Source

Source(1):

• Scientific Literature