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MMsINC code: MMs00848542

Type: Ionized
Formula: C₁₉H₁₅N₂O₃-

SMILES:

O=C1N=C(N(C(C)=C1c1ccccc1)c1ccc(cc1)C(=O)[O-])C

InChI:

InChI=1/C19H16N2O3/c1-12-17(14-6-4-3-5-7-14)18(22)20-13(2)21(12)16-10-8-15(9-11-16)19(23)24/h3-11H,1-2H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.389 kcal/mol

Physical Properties
Molecular Weight: 319.34 g/mol	logS: -4.70533	SlogP: 2.2463	Reactive groups: 0

Topological Properties
Globularity: 0.111652	Sterimol/B1: 2.63291	Sterimol/B2: 3.61343	Sterimol/B3: 3.68595
Sterimol/B4: 7.02441	Sterimol/L: 15.9946

Surface and Volume Properties
Accessible surface: 554.323	Positive charged surface: 291.962	Negative charged surface: 262.361	Volume: 305.875
Hydrophobic surface: 402.188	Hydrophilic surface: 152.135

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs00848541
CHEMDIV-ZINC00267426