MMsINC Database Search


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MMsINC code: MMs00783047

Type: Neutral
Formula: C₁₃H₉F₃N₂O

SMILES:

FC(F)(F)c1cc(ccc1)C(=O)Nc1ccncc1

InChI:

InChI=1/C13H9F3N2O/c14-13(15,16)10-3-1-2-9(8-10)12(19)18-11-4-6-17-7-5-11/h1-8H,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6272 kcal/mol

Physical Properties
Molecular Weight: 266.222 g/mol	logS: -3.15328	SlogP: 3.6642	Reactive groups: 0

Topological Properties
Globularity: 0.0236843	Sterimol/B1: 2.21291	Sterimol/B2: 2.51458	Sterimol/B3: 3.07183
Sterimol/B4: 5.87522	Sterimol/L: 14.4252

Surface and Volume Properties
Accessible surface: 450.847	Positive charged surface: 219.008	Negative charged surface: 231.838	Volume: 221.75
Hydrophobic surface: 294.537	Hydrophilic surface: 156.31

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.