MMsINC Database Search


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MMsINC code: MMs00098116

Type: Neutral
Formula: C₁₆H₁₂N₂O₄

SMILES:

O1c2c(cccc2)C(Nc2ccc(cc2)C(O)=O)=C(N)C1=O

InChI:

InChI=1/C16H12N2O4/c17-13-14(11-3-1-2-4-12(11)22-16(13)21)18-10-7-5-9(6-8-10)15(19)20/h1-8,18H,17H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.725 kcal/mol

Physical Properties
Molecular Weight: 296.282 g/mol	logS: -4.15366	SlogP: 2.0432	Reactive groups: 0

Topological Properties
Globularity: 0.137026	Sterimol/B1: 2.61291	Sterimol/B2: 2.92647	Sterimol/B3: 4.56145
Sterimol/B4: 7.87112	Sterimol/L: 13.3819

Surface and Volume Properties
Accessible surface: 496.357	Positive charged surface: 281.397	Negative charged surface: 214.96	Volume: 263.25
Hydrophobic surface: 271.773	Hydrophilic surface: 224.584

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs00098117
ASINEX-ZINC00244315