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MMsINC code: MMs03925209

Type: Neutral
Formula: C₁₃H₁₀N₂O₃

SMILES:

Oc1ccc(N=Nc2ccccc2)cc1C(O)=O

InChI:

InChI=1/C13H10N2O3/c16-12-7-6-10(8-11(12)13(17)18)15-14-9-4-2-1-3-5-9/h1-8,16H,(H,17,18)/b15-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.077 kcal/mol

Physical Properties
Molecular Weight: 242.234 g/mol	logS: -2.88513	SlogP: 3.5058	Reactive groups: 0

Topological Properties
Globularity: 0.0975756	Sterimol/B1: 2.6019	Sterimol/B2: 3.02056	Sterimol/B3: 4.02006
Sterimol/B4: 5.24783	Sterimol/L: 13.398

Surface and Volume Properties
Accessible surface: 429.051	Positive charged surface: 227.74	Negative charged surface: 201.311	Volume: 215.375
Hydrophobic surface: 294.465	Hydrophilic surface: 134.586

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules

MMs03925210
SIAL-ZINC04787427