MMsINC Database Search


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MMsINC code: MMs00114752

Type: Neutral
Formula: C₁₃H₈F₂N₂O₃

SMILES:

Fc1cc(NC(=O)c2ccccc2[N+](=O)[O-])ccc1F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0368 kcal/mol

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

Topological Properties
Globularity: 0.0904599	Sterimol/B1: 2.45774	Sterimol/B2: 3.41923	Sterimol/B3: 3.9974
Sterimol/B4: 6.58993	Sterimol/L: 14.5051

Surface and Volume Properties
Accessible surface: 450.891	Positive charged surface: 191.013	Negative charged surface: 259.878	Volume: 222.5
Hydrophobic surface: 352.62	Hydrophilic surface: 98.271

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.