MMsINC Database Search


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MMsINC code: MMs00116726

Type: Neutral
Formula: C₁₇H₁₁F₃N₂O₂

SMILES:

FC(F)(F)c1cc(NC(=O)C2=CC(=O)Nc3c2cccc3)ccc1

InChI:

InChI=1/C17H11F3N2O2/c18-17(19,20)10-4-3-5-11(8-10)21-16(24)13-9-15(23)22-14-7-2-1-6-12(13)14/h1-9H,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9594 kcal/mol

Physical Properties
Molecular Weight: 332.281 g/mol	logS: -5.27776	SlogP: 3.9911	Reactive groups: 0

Topological Properties
Globularity: 0.0192357	Sterimol/B1: 2.5511	Sterimol/B2: 3.01136	Sterimol/B3: 3.26691
Sterimol/B4: 7.78963	Sterimol/L: 16.0007

Surface and Volume Properties
Accessible surface: 521.136	Positive charged surface: 222.627	Negative charged surface: 298.509	Volume: 274.625
Hydrophobic surface: 314.145	Hydrophilic surface: 206.991

Pharmacophoric Properties
Hydrogen bond donors: 2	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.