MMsINC Database Search


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MMsINC code: MMs02615434

Type: Neutral
Formula: C₁₇H₁₃F₃N₂O

SMILES:

FC(F)(F)c1cc(ccc1)CNC(=O)c1c2[nH]ccc2ccc1

InChI:

InChI=1/C17H13F3N2O/c18-17(19,20)13-5-1-3-11(9-13)10-22-16(23)14-6-2-4-12-7-8-21-15(12)14/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)=57.4012 kcal/mol

Physical Properties
Molecular Weight: 318.298 g/mol	logS: -4.64536	SlogP: 4.6946	Reactive groups: 0

Topological Properties
Globularity: 0.0800891	Sterimol/B1: 2.51437	Sterimol/B2: 3.90777	Sterimol/B3: 4.4878
Sterimol/B4: 6.19936	Sterimol/L: 16.2501

Surface and Volume Properties
Accessible surface: 539.45	Positive charged surface: 241.037	Negative charged surface: 292.028	Volume: 276.375
Hydrophobic surface: 354.027	Hydrophilic surface: 185.423

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.