MMsINC Database Search


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MMsINC code: MMs00588886

Type: Neutral
Formula: C₁₂H₉F₂NO₂

SMILES:

Fc1cc(NC(=O)c2ccoc2C)ccc1F

InChI:

InChI=1/C12H9F2NO2/c1-7-9(4-5-17-7)12(16)15-8-2-3-10(13)11(14)6-8/h2-6H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6149 kcal/mol

Physical Properties
Molecular Weight: 237.205 g/mol	logS: -3.85687	SlogP: 3.11852	Reactive groups: 0

Topological Properties
Globularity: 0.0307284	Sterimol/B1: 2.06657	Sterimol/B2: 2.09524	Sterimol/B3: 3.09907
Sterimol/B4: 5.97942	Sterimol/L: 13.2097

Surface and Volume Properties
Accessible surface: 423.816	Positive charged surface: 192.778	Negative charged surface: 231.039	Volume: 203.5
Hydrophobic surface: 381.028	Hydrophilic surface: 42.788

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.