MMsINC Database Search


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MMsINC code: MMs02118726

Type: Neutral
Formula: C₁₆H₁₀F₄N₂O

SMILES:

Fc1ccccc1Cn1cc(c2cccnc12)C(=O)C(F)(F)F

InChI:

InChI=1/C16H10F4N2O/c17-13-6-2-1-4-10(13)8-22-9-12(14(23)16(18,19)20)11-5-3-7-21-15(11)22/h1-7,9H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5324 kcal/mol

Physical Properties
Molecular Weight: 322.261 g/mol	logS: -5.47105	SlogP: 4.655	Reactive groups: 0

Topological Properties
Globularity: 0.12648	Sterimol/B1: 2.78734	Sterimol/B2: 4.40098	Sterimol/B3: 5.24366
Sterimol/B4: 5.53821	Sterimol/L: 12.5589

Surface and Volume Properties
Accessible surface: 497.511	Positive charged surface: 226.293	Negative charged surface: 266.131	Volume: 264.625
Hydrophobic surface: 343.066	Hydrophilic surface: 154.445

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.