MMsINC Database Search


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

MMsINC code: MMs02210152

Type: Neutral
Formula: C₁₄H₁₀N₂O₄

SMILES:

Oc1ccc(N=Nc2cc(ccc2)C(O)=O)cc1C=O

InChI:

InChI=1/C14H10N2O4/c17-8-10-7-12(4-5-13(10)18)16-15-11-3-1-2-9(6-11)14(19)20/h1-8,18H,(H,19,20)/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6574 kcal/mol

Physical Properties
Molecular Weight: 270.244 g/mol	logS: -2.89124	SlogP: 3.3183	Reactive groups: 1

Topological Properties
Globularity: 0.00132074	Sterimol/B1: 2.097	Sterimol/B2: 2.2334	Sterimol/B3: 2.54914
Sterimol/B4: 6.35786	Sterimol/L: 16.3577

Surface and Volume Properties
Accessible surface: 489.848	Positive charged surface: 265.534	Negative charged surface: 224.314	Volume: 241
Hydrophobic surface: 291.17	Hydrophilic surface: 198.678

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

MMs02210153
NANOSIN-ZINC04737744