MMsINC Database Search


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MMsINC code: MMs00503943

Type: Neutral
Formula: C₁₆H₁₁F₃N₂

SMILES:

FC(F)(F)c1cc(\N=C\c2c3c([nH]c2)cccc3)ccc1

InChI:

InChI=1/C16H11F3N2/c17-16(18,19)12-4-3-5-13(8-12)20-9-11-10-21-15-7-2-1-6-14(11)15/h1-10,21H/b20-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.531 kcal/mol

Physical Properties
Molecular Weight: 288.272 g/mol	logS: -4.65607	SlogP: 5.2488	Reactive groups: 0

Topological Properties
Globularity: 0.0382916	Sterimol/B1: 2.41107	Sterimol/B2: 2.49215	Sterimol/B3: 4.22977
Sterimol/B4: 6.85805	Sterimol/L: 15.1055

Surface and Volume Properties
Accessible surface: 500.361	Positive charged surface: 219.195	Negative charged surface: 275.322	Volume: 253.875
Hydrophobic surface: 333.318	Hydrophilic surface: 167.043

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.