ID: ALA4445476

Max Phase: Preclinical

Molecular Formula: C8H7N7

Molecular Weight: 201.19

Molecule Type: Unknown

Representations

Canonical SMILES:  c1ccc2c(c1)nnn2Cc1nnn[nH]1

Standard InChI:  InChI=1S/C8H7N7/c1-2-4-7-6(3-1)9-14-15(7)5-8-10-12-13-11-8/h1-4H,5H2,(H,10,11,12,13)

Standard InChI Key:  OZDQNOGLTIKQLU-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: 201.19

Molecular Weight (Monoisotopic): 201.0763

AlogP: -0.01

#Rotatable Bonds: 2

Polar Surface Area: 85.17

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.46

CX Basic pKa: 0.41

CX LogP: 0.48

CX LogD: -1.11

Aromatic Rings: 3

Heavy Atoms: 15

QED Weighted: 0.63

Np Likeness Score: -2.89

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