ID: ALA5285616

Max Phase: Preclinical

Molecular Formula: C4H5N3O3

Molecular Weight: 143.10

Representations

Canonical SMILES:  Cn1nc(O)c(C(=O)O)n1

Standard InChI:  InChI=1S/C4H5N3O3/c1-7-5-2(4(9)10)3(8)6-7/h1H3,(H,6,8)(H,9,10)

Standard InChI Key:  YTDMIQCYQDDGJY-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 143.10

Molecular Weight (Monoisotopic): 143.0331

AlogP: -0.78

#Rotatable Bonds: 1

Polar Surface Area: 88.24

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.68

CX Basic pKa:

CX LogP: 0.71

CX LogD: -4.33

Aromatic Rings: 1

Heavy Atoms: 10

QED Weighted: 0.54

Np Likeness Score: -0.62

References

1. Mancini RS, Barden CJ, Weaver DF, Reed MA..  (2021)  Furazans in Medicinal Chemistry.,  64  (4.0): [PMID:33569941] [10.1021/acs.jmedchem.0c01901]

Source

Source(1):

• Scientific Literature