MMsINC Database Search


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MMsINC code: MMs03686566

Type: Neutral
Formula: C₁₅H₁₄N₂O₄

SMILES:

Oc1cc(O)ccc1/C(=N/NC(=O)c1ccc(O)cc1)/C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6257 kcal/mol

Physical Properties
Molecular Weight: 286.287 g/mol	logS: -2.75846	SlogP: 1.9574	Reactive groups: 0

Topological Properties
Globularity: 0.0728715	Sterimol/B1: 2.36565	Sterimol/B2: 2.91716	Sterimol/B3: 4.41465
Sterimol/B4: 8.24566	Sterimol/L: 13.0533

Surface and Volume Properties
Accessible surface: 518.144	Positive charged surface: 301.519	Negative charged surface: 216.625	Volume: 264.5
Hydrophobic surface: 317.227	Hydrophilic surface: 200.917

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.