MMsINC Database Search


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MMsINC code: MMs03610258

Type: Neutral
Formula: C₁₇H₁₅F₃N₂O₂

SMILES:

FC(F)(F)c1cc(ccc1)C(=O)N\N=C\c1cc(C)c(O)c(c1)C

InChI:

InChI=1/C17H15F3N2O2/c1-10-6-12(7-11(2)15(10)23)9-21-22-16(24)13-4-3-5-14(8-13)17(18,19)20/h3-9,23H,1-2H3,(H,22,24)/b21-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5524 kcal/mol

Physical Properties
Molecular Weight: 336.313 g/mol	logS: -4.55369	SlogP: 4.10324	Reactive groups: 0

Topological Properties
Globularity: 0.00700189	Sterimol/B1: 2.51113	Sterimol/B2: 2.58467	Sterimol/B3: 2.69153
Sterimol/B4: 6.77507	Sterimol/L: 18.1439

Surface and Volume Properties
Accessible surface: 580.812	Positive charged surface: 286.705	Negative charged surface: 294.107	Volume: 295.375
Hydrophobic surface: 365.804	Hydrophilic surface: 215.008

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.