MMsINC Database Search


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MMsINC code: MMs03532569

Type: Neutral
Formula: C₁₅H₉F₃N₂O

SMILES:

FC(F)(F)c1cc2c([nH]c(-c3ccncc3)c2C=O)cc1

InChI:

InChI=1/C15H9F3N2O/c16-15(17,18)10-1-2-13-11(7-10)12(8-21)14(20-13)9-3-5-19-6-4-9/h1-8,20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8781 kcal/mol

Physical Properties
Molecular Weight: 290.244 g/mol	logS: -3.87448	SlogP: 4.3727	Reactive groups: 1

Topological Properties
Globularity: 0.0341654	Sterimol/B1: 2.53135	Sterimol/B2: 3.10188	Sterimol/B3: 3.17839
Sterimol/B4: 5.70875	Sterimol/L: 14.5244

Surface and Volume Properties
Accessible surface: 466.804	Positive charged surface: 235.205	Negative charged surface: 225.788	Volume: 240.625
Hydrophobic surface: 278.879	Hydrophilic surface: 187.925

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.