ID: ALA1983530
Chembl Id: CHEMBL1983530
PubChem CID: 135472532
Max Phase: Preclinical
Molecular Formula: C11H10N4O2
Molecular Weight: 230.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=[N+]([O-])c1ccc(N/N=C/c2ccc[nH]2)cc1
Standard InChI: InChI=1S/C11H10N4O2/c16-15(17)11-5-3-9(4-6-11)14-13-8-10-2-1-7-12-10/h1-8,12,14H/b13-8+
Standard InChI Key: HSQZGRXVYRTOEB-MDWZMJQESA-N
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| 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 |
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| Molecular Weight: 230.23 | Molecular Weight (Monoisotopic): 230.0804 | AlogP: 2.37 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.32 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.31 | CX LogP: 2.74 | CX LogD: 2.74 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.48 | Np Likeness Score: -1.72 |
| 1. PubChem BioAssay data set, |
Source(1):
