MMsINC Database Search


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MMsINC code: MMs03217123

Type: Neutral
Formula: C₁₄H₁₂N₂O₅

SMILES:

O(c1cccc(C(O)=O)c1N)c1cccc(C(O)=O)c1N

InChI:

InChI=1/C14H12N2O5/c15-11-7(13(17)18)3-1-5-9(11)21-10-6-2-4-8(12(10)16)14(19)20/h1-6H,15-16H2,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.2 kcal/mol

Physical Properties
Molecular Weight: 288.259 g/mol	logS: -2.54815	SlogP: 2.0397	Reactive groups: 0

Topological Properties
Globularity: 0.122921	Sterimol/B1: 2.33569	Sterimol/B2: 2.94297	Sterimol/B3: 4.55327
Sterimol/B4: 5.83914	Sterimol/L: 15.3474

Surface and Volume Properties
Accessible surface: 486.501	Positive charged surface: 300.723	Negative charged surface: 185.778	Volume: 249
Hydrophobic surface: 225.447	Hydrophilic surface: 261.054

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03217124
PUBCHEM-ZINC05161672