MMsINC Database Search


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MMsINC code: MMs00614682

Type: Neutral
Formula: C₁₃H₈F₂N₂O₃

SMILES:

Fc1ccccc1C(=O)Nc1cc([N+](=O)[O-])ccc1F

InChI:

InChI=1/C13H8F2N2O3/c14-10-4-2-1-3-9(10)13(18)16-12-7-8(17(19)20)5-6-11(12)15/h1-7H,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.156 kcal/mol

Physical Properties
Molecular Weight: 278.214 g/mol	logS: -4.73506	SlogP: 3.1253	Reactive groups: 0

Topological Properties
Globularity: 0.0160432	Sterimol/B1: 2.14745	Sterimol/B2: 2.90498	Sterimol/B3: 3.35164
Sterimol/B4: 5.80771	Sterimol/L: 14.6992

Surface and Volume Properties
Accessible surface: 455.002	Positive charged surface: 184.455	Negative charged surface: 270.547	Volume: 225.5
Hydrophobic surface: 341.911	Hydrophilic surface: 113.091

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.