MMsINC Database Search


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MMsINC code: MMs02202931

Type: Neutral
Formula: C₁₆H₁₂N₂O₄

SMILES:

O(C)c1ccc2c(cccc2)c1C=C1C(=O)NC(=O)NC1=O

InChI:

InChI=1/C16H12N2O4/c1-22-13-7-6-9-4-2-3-5-10(9)11(13)8-12-14(19)17-16(21)18-15(12)20/h2-8H,1H3,(H2,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9021 kcal/mol

Physical Properties
Molecular Weight: 296.282 g/mol	logS: -4.73936	SlogP: 1.5978	Reactive groups: 0

Topological Properties
Globularity: 0.120327	Sterimol/B1: 1.9734	Sterimol/B2: 3.11687	Sterimol/B3: 4.42524
Sterimol/B4: 8.41294	Sterimol/L: 13.5701

Surface and Volume Properties
Accessible surface: 489.501	Positive charged surface: 293.052	Negative charged surface: 187.963	Volume: 260.375
Hydrophobic surface: 309.972	Hydrophilic surface: 179.529

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.