MMsINC Database Search


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MMsINC code: MMs02598914

Type: Ionized
Formula: C₁₇H₁₀N₂O₄-2

SMILES:

O=C([O-])c1cnc2c(cc(cc2)C(=O)[O-])c1Nc1ccccc1

InChI:

InChI=1/C17H12N2O4/c20-16(21)10-6-7-14-12(8-10)15(13(9-18-14)17(22)23)19-11-4-2-1-3-5-11/h1-9H,(H,18,19)(H,20,21)(H,22,23)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2868 kcal/mol

Physical Properties
Molecular Weight: 306.277 g/mol	logS: -4.05344	SlogP: 0.7054	Reactive groups: 0

Topological Properties
Globularity: 0.0877878	Sterimol/B1: 3.0482	Sterimol/B2: 3.59622	Sterimol/B3: 5.78871
Sterimol/B4: 7.4587	Sterimol/L: 12.5126

Surface and Volume Properties
Accessible surface: 497.362	Positive charged surface: 240.993	Negative charged surface: 253.386	Volume: 272.5
Hydrophobic surface: 311.691	Hydrophilic surface: 185.671

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs02598913
OTAVA-ZINC05510772