MMsINC Database Search


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MMsINC code: MMs00503386

Type: Neutral
Formula: C₁₅H₁₄N₂O₄

SMILES:

Oc1cc(ccc1O)\C=N\NC(=O)C(O)c1ccccc1

InChI:

InChI=1/C15H14N2O4/c18-12-7-6-10(8-13(12)19)9-16-17-15(21)14(20)11-4-2-1-3-5-11/h1-9,14,18-20H,(H,17,21)/b16-9+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7117 kcal/mol

Physical Properties
Molecular Weight: 286.287 g/mol	logS: -2.61171	SlogP: 1.377	Reactive groups: 0

Topological Properties
Globularity: 0.0655451	Sterimol/B1: 2.87473	Sterimol/B2: 2.88965	Sterimol/B3: 5.02639
Sterimol/B4: 5.9141	Sterimol/L: 15.6766

Surface and Volume Properties
Accessible surface: 536.281	Positive charged surface: 304.583	Negative charged surface: 231.699	Volume: 263.75
Hydrophobic surface: 327.21	Hydrophilic surface: 209.071

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.