MMsINC Database Search


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

MMsINC code: MMs02392908

Type: Neutral
Formula: C₁₅H₁₄N₂O₄

SMILES:

O(CC)c1ccc(N=Nc2cc(C(O)=O)c(O)cc2)cc1

InChI:

InChI=1/C15H14N2O4/c1-2-21-12-6-3-10(4-7-12)16-17-11-5-8-14(18)13(9-11)15(19)20/h3-9,18H,2H2,1H3,(H,19,20)/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7305 kcal/mol

Physical Properties
Molecular Weight: 286.287 g/mol	logS: -3.26272	SlogP: 3.9045	Reactive groups: 0

Topological Properties
Globularity: 0.00507439	Sterimol/B1: 2.37461	Sterimol/B2: 2.38525	Sterimol/B3: 4.2367
Sterimol/B4: 5.43795	Sterimol/L: 17.6438

Surface and Volume Properties
Accessible surface: 542.229	Positive charged surface: 327.274	Negative charged surface: 214.954	Volume: 265.25
Hydrophobic surface: 377.081	Hydrophilic surface: 165.148

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02392909
NCID-ZINC04683278