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MMsINC code: MMs00446183

Type: Neutral
Formula: C₁₉H₁₄N₂O₃

SMILES:

O=C1N2C(c3c1cccc3)c1[nH]c3c(c1CC2C(O)=O)cccc3

InChI:

InChI=1/C19H14N2O3/c22-18-12-7-2-1-6-11(12)17-16-13(9-15(19(23)24)21(17)18)10-5-3-4-8-14(10)20-16/h1-8,15,17,20H,9H2,(H,23,24)/t15-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7106 kcal/mol

Physical Properties
Molecular Weight: 318.332 g/mol	logS: -3.93785	SlogP: 2.81787	Reactive groups: 0

Topological Properties
Globularity: 0.0791342	Sterimol/B1: 2.24527	Sterimol/B2: 4.3787	Sterimol/B3: 5.66884
Sterimol/B4: 6.83244	Sterimol/L: 13.3594

Surface and Volume Properties
Accessible surface: 516.38	Positive charged surface: 288.539	Negative charged surface: 223.236	Volume: 287.875
Hydrophobic surface: 387.672	Hydrophilic surface: 128.708

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00446184
AURORAFEINCHEMIE-ZINC00187791