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MMsINC code: MMs01738613

Type: Ionized
Formula: C₂₀H₁₅N₂O₃-

SMILES:

O=C(Nc1nc(ccc1)C)c1ccccc1-c1ccccc1C(=O)[O-]

InChI:

InChI=1/C20H16N2O3/c1-13-7-6-12-18(21-13)22-19(23)16-10-4-2-8-14(16)15-9-3-5-11-17(15)20(24)25/h2-12H,1H3,(H,24,25)(H,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4409 kcal/mol

Physical Properties
Molecular Weight: 331.351 g/mol	logS: -5.37761	SlogP: 2.67282	Reactive groups: 0

Topological Properties
Globularity: 0.211951	Sterimol/B1: 3.04749	Sterimol/B2: 4.84557	Sterimol/B3: 6.25148
Sterimol/B4: 7.04852	Sterimol/L: 13.916

Surface and Volume Properties
Accessible surface: 563.996	Positive charged surface: 296.222	Negative charged surface: 267.524	Volume: 313.25
Hydrophobic surface: 470.204	Hydrophilic surface: 93.792

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01738612
IBS-ZINC00492437