MMsINC Database Search


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MMsINC code: MMs03368906

Type: Neutral
Formula: C₁₅H₁₄N₂O₄

SMILES:

Oc1c(O)cc(cc1O)C(=O)N\N=C\c1ccc(cc1)C

InChI:

InChI=1/C15H14N2O4/c1-9-2-4-10(5-3-9)8-16-17-15(21)11-6-12(18)14(20)13(19)7-11/h2-8,18-20H,1H3,(H,17,21)/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5776 kcal/mol

Physical Properties
Molecular Weight: 286.287 g/mol	logS: -2.92622	SlogP: 1.87572	Reactive groups: 0

Topological Properties
Globularity: 0.00408589	Sterimol/B1: 2.38048	Sterimol/B2: 2.52046	Sterimol/B3: 3.47965
Sterimol/B4: 4.7895	Sterimol/L: 18.0657

Surface and Volume Properties
Accessible surface: 542.5	Positive charged surface: 320.812	Negative charged surface: 221.688	Volume: 262.125
Hydrophobic surface: 322.038	Hydrophilic surface: 220.462

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.