MMsINC Database Search


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MMsINC code: MMs02680204

Type: Neutral
Formula: C₁₇H₁₃F₃N₂O

SMILES:

FC(F)(F)c1cc(NCC2=CC(=O)Nc3c2cccc3)ccc1

InChI:

InChI=1/C17H13F3N2O/c18-17(19,20)12-4-3-5-13(9-12)21-10-11-8-16(23)22-15-7-2-1-6-14(11)15/h1-9,21H,10H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8507 kcal/mol

Physical Properties
Molecular Weight: 318.298 g/mol	logS: -4.87213	SlogP: 4.4645	Reactive groups: 0

Topological Properties
Globularity: 0.111738	Sterimol/B1: 2.45162	Sterimol/B2: 3.60011	Sterimol/B3: 4.76468
Sterimol/B4: 7.59989	Sterimol/L: 15.1072

Surface and Volume Properties
Accessible surface: 523.91	Positive charged surface: 234.735	Negative charged surface: 289.175	Volume: 275.875
Hydrophobic surface: 331.845	Hydrophilic surface: 192.065

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.