MMsINC Database Search


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MMsINC code: MMs02136765

Type: Neutral
Formula: C₁₂H₈F₂N₂O

SMILES:

Fc1cccc(F)c1C(=O)Nc1cccnc1

InChI:

InChI=1/C12H8F2N2O/c13-9-4-1-5-10(14)11(9)12(17)16-8-3-2-6-15-7-8/h1-7H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8038 kcal/mol

Physical Properties
Molecular Weight: 234.205 g/mol	logS: -2.68669	SlogP: 2.6121	Reactive groups: 0

Topological Properties
Globularity: 0.0571272	Sterimol/B1: 2.89388	Sterimol/B2: 3.20971	Sterimol/B3: 3.4425
Sterimol/B4: 3.82525	Sterimol/L: 14.2306

Surface and Volume Properties
Accessible surface: 423.067	Positive charged surface: 233.789	Negative charged surface: 189.278	Volume: 200.875
Hydrophobic surface: 369.026	Hydrophilic surface: 54.041

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.