MMsINC Database Search


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MMsINC code: MMs01454223

Type: Neutral
Formula: C₁₂H₉F₃N₂O

SMILES:

FC(F)(F)CNC(=O)c1nc2c(cc1)cccc2

InChI:

InChI=1/C12H9F3N2O/c13-12(14,15)7-16-11(18)10-6-5-8-3-1-2-4-9(8)17-10/h1-6H,7H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1741 kcal/mol

Physical Properties
Molecular Weight: 254.211 g/mol	logS: -3.35546	SlogP: 2.9468	Reactive groups: 0

Topological Properties
Globularity: 0.0138944	Sterimol/B1: 2.63677	Sterimol/B2: 2.63937	Sterimol/B3: 3.57607
Sterimol/B4: 5.42356	Sterimol/L: 14.4193

Surface and Volume Properties
Accessible surface: 443.866	Positive charged surface: 192.769	Negative charged surface: 245.561	Volume: 209.125
Hydrophobic surface: 269.786	Hydrophilic surface: 174.08

Pharmacophoric Properties
Hydrogen bond donors: 1	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.