MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02629242

Type: Neutral
Formula: C₁₅H₁₄N₂O₄

SMILES:

Oc1cc(O)cc(C)c1\C=N\NC(=O)c1ccccc1O

InChI:

InChI=1/C15H14N2O4/c1-9-6-10(18)7-14(20)12(9)8-16-17-15(21)11-4-2-3-5-13(11)19/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)=105.973 kcal/mol

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

Topological Properties
Globularity: 0.00537424	Sterimol/B1: 1.97351	Sterimol/B2: 2.10103	Sterimol/B3: 2.48888
Sterimol/B4: 6.75178	Sterimol/L: 16.9135

Surface and Volume Properties
Accessible surface: 519.788	Positive charged surface: 316.689	Negative charged surface: 203.1	Volume: 262.875
Hydrophobic surface: 332.061	Hydrophilic surface: 187.727

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.