MMsINC Database Search


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MMsINC code: MMs03354278

Type: Neutral
Formula: C₁₆H₁₀F₃NO

SMILES:

FC(F)(F)c1cc(ccc1)\C=C\c1oc2c(n1)cccc2

InChI:

InChI=1/C16H10F3NO/c17-16(18,19)12-5-3-4-11(10-12)8-9-15-20-13-6-1-2-7-14(13)21-15/h1-10H/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1836 kcal/mol

Physical Properties
Molecular Weight: 289.256 g/mol	logS: -5.15054	SlogP: 5.3285	Reactive groups: 0

Topological Properties
Globularity: 0.00452311	Sterimol/B1: 2.63495	Sterimol/B2: 2.64219	Sterimol/B3: 4.19575
Sterimol/B4: 4.30514	Sterimol/L: 16.912

Surface and Volume Properties
Accessible surface: 506.062	Positive charged surface: 206.295	Negative charged surface: 299.767	Volume: 250
Hydrophobic surface: 356.105	Hydrophilic surface: 149.957

Pharmacophoric Properties
Hydrogen bond donors: 0	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.