MMsINC Database Search


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MMsINC code: MMs01529436

Type: Neutral
Formula: C₁₆H₁₂F₂N₂O

SMILES:

FC(F)n1c2c(nc1CC(=O)c1ccccc1)cccc2

InChI:

InChI=1/C16H12F2N2O/c17-16(18)20-13-9-5-4-8-12(13)19-15(20)10-14(21)11-6-2-1-3-7-11/h1-9,16H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7258 kcal/mol

Physical Properties
Molecular Weight: 286.281 g/mol	logS: -3.74856	SlogP: 3.95227	Reactive groups: 0

Topological Properties
Globularity: 0.0746995	Sterimol/B1: 3.48137	Sterimol/B2: 3.5809	Sterimol/B3: 4.07827
Sterimol/B4: 4.78648	Sterimol/L: 15.889

Surface and Volume Properties
Accessible surface: 498.281	Positive charged surface: 243.88	Negative charged surface: 254.401	Volume: 256.375
Hydrophobic surface: 389.021	Hydrophilic surface: 109.26

Pharmacophoric Properties
Hydrogen bond donors: 0	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.