ID: ALA2229408

Max Phase: Preclinical

Molecular Formula: C6H12N4O2

Molecular Weight: 172.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCN1CCN/C1=N\[N+](=O)[O-]

Standard InChI:  InChI=1S/C6H12N4O2/c1-2-4-9-5-3-7-6(9)8-10(11)12/h2-5H2,1H3,(H,7,8)

Standard InChI Key:  PGPZMIBNDQZMMO-UHFFFAOYSA-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: 172.19

Molecular Weight (Monoisotopic): 172.0960

AlogP: -0.15

#Rotatable Bonds: 3

Polar Surface Area: 70.77

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.08

CX LogD: 0.08

Aromatic Rings: 0

Heavy Atoms: 12

QED Weighted: 0.47

Np Likeness Score: -0.88

References

1. Ohno I, Tomizawa M, Durkin KA, Casida JE, Kagabu S..  (2009)  Neonicotinoid substituents forming a water bridge at the nicotinic acetylcholine receptor.,  57  (6): [PMID:19253973] [10.1021/jf803985r]

2. Kagabu S.  (2008)  Pharmacophore of neonicotinoid insecticides,  33  (1): [10.1584/jpestics.R07-05]

Source

Source(1):

• Scientific Literature