ID: ALA3621208

Max Phase: Preclinical

Molecular Formula: C15H12F2N2

Molecular Weight: 258.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#CCN(Cc1ccc(F)cc1F)c1ccccc1

Standard InChI:  InChI=1S/C15H12F2N2/c16-13-7-6-12(15(17)10-13)11-19(9-8-18)14-4-2-1-3-5-14/h1-7,10H,9,11H2

Standard InChI Key:  ORPPXDACLJUYHF-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: 258.27

Molecular Weight (Monoisotopic): 258.0969

AlogP: 3.49

#Rotatable Bonds: 4

Polar Surface Area: 27.03

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.63

CX LogD: 3.63

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.78

Np Likeness Score: -1.87

References

1. Dai L, Zhang H, Nagarajan S, Rasheed S, Zhou C.  (2015)  Synthesis of tetrazole compounds as a novel type of potential antimicrobial agents and their synergistic effects with clinical drugs and interactions with calf thymus DNA,  6  (1): [10.1039/C4MD00266K]

Source

Source(1):

• Scientific Literature