ID: ALA3193252

Max Phase: Preclinical

Molecular Formula: C15H18N4O4

Molecular Weight: 318.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N/N=C/c1cccc([N+](=O)[O-])c1)C(=O)N1CCCCCC1

Standard InChI:  InChI=1S/C15H18N4O4/c20-14(15(21)18-8-3-1-2-4-9-18)17-16-11-12-6-5-7-13(10-12)19(22)23/h5-7,10-11H,1-4,8-9H2,(H,17,20)/b16-11+

Standard InChI Key:  NNWNKVYDBMMJBS-LFIBNONCSA-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: 318.33

Molecular Weight (Monoisotopic): 318.1328

AlogP: 1.45

#Rotatable Bonds: 3

Polar Surface Area: 104.91

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.96

CX Basic pKa: 1.07

CX LogP: 1.94

CX LogD: 1.94

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.39

Np Likeness Score: -2.02

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays