MMsINC Database Search


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MMsINC code: MMs02495562

Type: Neutral
Formula: C₁₅H₁₂N₂O₄

SMILES:

O=C1N(CC(OC)=O)C(=O)c2c3c1cc(N)cc3ccc2

InChI:

InChI=1/C15H12N2O4/c1-21-12(18)7-17-14(19)10-4-2-3-8-5-9(16)6-11(13(8)10)15(17)20/h2-6H,7,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5715 kcal/mol

Physical Properties
Molecular Weight: 284.271 g/mol	logS: -3.94166	SlogP: 1.191	Reactive groups: 1

Topological Properties
Globularity: 0.0636925	Sterimol/B1: 2.09551	Sterimol/B2: 4.47539	Sterimol/B3: 4.57104
Sterimol/B4: 5.98876	Sterimol/L: 14.2801

Surface and Volume Properties
Accessible surface: 481.968	Positive charged surface: 305.104	Negative charged surface: 166.507	Volume: 249.125
Hydrophobic surface: 316.426	Hydrophilic surface: 165.542

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.