MMsINC Database Search


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MMsINC code: MMs03882941

Type: Neutral
Formula: C₁₆H₁₁F₃N₂O

SMILES:

FC(F)(F)c1cc(\N=C\c2c3c([nH]c2O)cccc3)ccc1

InChI:

InChI=1/C16H11F3N2O/c17-16(18,19)10-4-3-5-11(8-10)20-9-13-12-6-1-2-7-14(12)21-15(13)22/h1-9,21-22H/b20-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2962 kcal/mol

Physical Properties
Molecular Weight: 304.271 g/mol	logS: -4.60538	SlogP: 4.9544	Reactive groups: 0

Topological Properties
Globularity: 0.0351648	Sterimol/B1: 2.51995	Sterimol/B2: 3.06204	Sterimol/B3: 3.72686
Sterimol/B4: 6.31454	Sterimol/L: 16.1723

Surface and Volume Properties
Accessible surface: 514.868	Positive charged surface: 224.82	Negative charged surface: 284.204	Volume: 260.375
Hydrophobic surface: 329.105	Hydrophilic surface: 185.763

Pharmacophoric Properties
Hydrogen bond donors: 2	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.