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MMsINC code: MMs02197776

Type: Ionized
Formula: C₁₉H₁₄N₃O₃-

SMILES:

O=C1N2C(Nc3c1cccc3)C=C(Nc1ccccc1C(=O)[O-])C=C2

InChI:

InChI=1/C19H15N3O3/c23-18-13-5-1-3-7-15(13)21-17-11-12(9-10-22(17)18)20-16-8-4-2-6-14(16)19(24)25/h1-11,17,20-21H,(H,24,25)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1386 kcal/mol

Physical Properties
Molecular Weight: 332.339 g/mol	logS: -4.06448	SlogP: 1.7672	Reactive groups: 0

Topological Properties
Globularity: 0.0451512	Sterimol/B1: 2.95173	Sterimol/B2: 3.52602	Sterimol/B3: 4.0521
Sterimol/B4: 4.79524	Sterimol/L: 17.1526

Surface and Volume Properties
Accessible surface: 549.77	Positive charged surface: 289.161	Negative charged surface: 260.609	Volume: 301.75
Hydrophobic surface: 400.093	Hydrophilic surface: 149.677

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02197775
NANOSIN-ZINC01513387