ID: ALA1896251

Max Phase: Preclinical

Molecular Formula: C8H10ClN5O3S

Molecular Weight: 291.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1COCN(Cc2cnc(Cl)s2)/C1=N\[N+](=O)[O-]

Standard InChI:  InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8-

Standard InChI Key:  NWWZPOKUUAIXIW-FLIBITNWSA-N

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

Properties

Molecular Weight: 291.72

Molecular Weight (Monoisotopic): 291.0193

AlogP: 1.02

#Rotatable Bonds: 3

Polar Surface Area: 84.10

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.40

CX LogP: 1.07

CX LogD: 1.07

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.61

Np Likeness Score: -0.48

References

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Source

Source(2):

• Scientific Literature
• PubChem BioAssays