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MMsINC code: MMs00094464

Type: Tautomer
Formula: C₁₉H₁₇N₃O₂

SMILES:

O=[N+]([O-])c1cc2c3c([nH]c2cc1)/C(=N\Cc1ccccc1)/CCC3

InChI:

InChI=1/C19H17N3O2/c23-22(24)14-9-10-17-16(11-14)15-7-4-8-18(19(15)21-17)20-12-13-5-2-1-3-6-13/h1-3,5-6,9-11,21H,4,7-8,12H2/b20-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1901 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -5.05307	SlogP: 4.66807	Reactive groups: 0

Topological Properties
Globularity: 0.0569278	Sterimol/B1: 3.58528	Sterimol/B2: 3.9011	Sterimol/B3: 4.08516
Sterimol/B4: 6.79721	Sterimol/L: 17.4384

Surface and Volume Properties
Accessible surface: 570.155	Positive charged surface: 303.558	Negative charged surface: 260.899	Volume: 302
Hydrophobic surface: 460.834	Hydrophilic surface: 109.321

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00094463
ASINEX-ZINC00226851