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MMsINC code: MMs00094463

Type: Neutral
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)=78.3179 kcal/mol

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

Topological Properties
Globularity: 0.0736248	Sterimol/B1: 2.27666	Sterimol/B2: 4.05708	Sterimol/B3: 5.4897
Sterimol/B4: 5.76325	Sterimol/L: 17.1415

Surface and Volume Properties
Accessible surface: 560.999	Positive charged surface: 303.249	Negative charged surface: 252.746	Volume: 305.125
Hydrophobic surface: 428.633	Hydrophilic surface: 132.366

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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Ions/Tautomers related molecules

MMs00094464
ASINEX-ZINC00226851