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MMsINC code: MMs03673810

Type: Neutral
Formula: C₁₄H₁₀N₂O₄

SMILES:

Oc1ccc(N=Nc2ccc(cc2)C(O)=O)cc1C=O

InChI:

InChI=1/C14H10N2O4/c17-8-10-7-12(5-6-13(10)18)16-15-11-3-1-9(2-4-11)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)=64.8037 kcal/mol

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

Topological Properties
Globularity: 0.00129026	Sterimol/B1: 2.11908	Sterimol/B2: 2.18062	Sterimol/B3: 2.79547
Sterimol/B4: 6.08801	Sterimol/L: 16.2507

Surface and Volume Properties
Accessible surface: 492.602	Positive charged surface: 271.593	Negative charged surface: 221.008	Volume: 239.375
Hydrophobic surface: 291.095	Hydrophilic surface: 201.507

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

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Ions/Tautomers related molecules

MMs03673811
PUBCHEM-ZINC06321930