MMsINC Database Search


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MMsINC code: MMs02209107

Type: Neutral
Formula: C₁₇H₁₁F₃N₂O

SMILES:

FC(F)(F)c1cc(NC(=O)c2c3c(ncc2)cccc3)ccc1

InChI:

InChI=1/C17H11F3N2O/c18-17(19,20)11-4-3-5-12(10-11)22-16(23)14-8-9-21-15-7-2-1-6-13(14)15/h1-10H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0618 kcal/mol

Physical Properties
Molecular Weight: 316.282 g/mol	logS: -4.99996	SlogP: 4.8174	Reactive groups: 0

Topological Properties
Globularity: 0.0224771	Sterimol/B1: 2.54841	Sterimol/B2: 3.05274	Sterimol/B3: 3.31353
Sterimol/B4: 7.28258	Sterimol/L: 15.9409

Surface and Volume Properties
Accessible surface: 509.73	Positive charged surface: 234.101	Negative charged surface: 270.093	Volume: 269.375
Hydrophobic surface: 357.218	Hydrophilic surface: 152.512

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.