MMsINC Database Search


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MMsINC code: MMs03455155

Type: Neutral
Formula: C₁₅H₁₄N₂O₄

SMILES:

Oc1ccc(cc1\C=N\O)Cc1cc(\C=N\O)c(O)cc1

InChI:

InChI=1/C15H14N2O4/c18-14-3-1-10(6-12(14)8-16-20)5-11-2-4-15(19)13(7-11)9-17-21/h1-4,6-9,18-21H,5H2/b16-8+,17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.948 kcal/mol

Physical Properties
Molecular Weight: 286.287 g/mol	logS: -2.42002	SlogP: 2.30477	Reactive groups: 0

Topological Properties
Globularity: 0.109229	Sterimol/B1: 2.93978	Sterimol/B2: 3.3838	Sterimol/B3: 4.25242
Sterimol/B4: 6.48249	Sterimol/L: 16.3251

Surface and Volume Properties
Accessible surface: 525.007	Positive charged surface: 346.413	Negative charged surface: 178.594	Volume: 266.75
Hydrophobic surface: 263.857	Hydrophilic surface: 261.15

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.