MMsINC Database Search


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

MMsINC code: MMs02392909

Type: Ionized
Formula: C₁₅H₁₃N₂O₄-

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)/p-1/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3633 kcal/mol

Physical Properties
Molecular Weight: 285.279 g/mol	logS: -3.52317	SlogP: 2.5698	Reactive groups: 0

Topological Properties
Globularity: 0.0151158	Sterimol/B1: 2.56064	Sterimol/B2: 3.13596	Sterimol/B3: 4.32693
Sterimol/B4: 4.56531	Sterimol/L: 17.943

Surface and Volume Properties
Accessible surface: 537.744	Positive charged surface: 285.474	Negative charged surface: 252.271	Volume: 261.25
Hydrophobic surface: 392.856	Hydrophilic surface: 144.888

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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:

Parent related molecule:

MMs02392908
NCID-ZINC04683278