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MMsINC code: MMs01112294

Type: Neutral
Formula: C₁₇H₁₃F₃N₂O₃

SMILES:

FC(F)(F)c1cc(ccc1)CC(=O)N\N=C\c1ccc(cc1)C(O)=O

InChI:

InChI=1/C17H13F3N2O3/c18-17(19,20)14-3-1-2-12(8-14)9-15(23)22-21-10-11-4-6-13(7-5-11)16(24)25/h1-8,10H,9H2,(H,22,23)(H,24,25)/b21-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8054 kcal/mol

Physical Properties
Molecular Weight: 350.296 g/mol	logS: -4.62557	SlogP: 3.40787	Reactive groups: 0

Topological Properties
Globularity: 0.0492477	Sterimol/B1: 2.5028	Sterimol/B2: 4.17496	Sterimol/B3: 4.26157
Sterimol/B4: 6.10971	Sterimol/L: 18.819

Surface and Volume Properties
Accessible surface: 590.252	Positive charged surface: 289.765	Negative charged surface: 300.487	Volume: 295.375
Hydrophobic surface: 314.296	Hydrophilic surface: 275.956

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01112295
CHEMSTAR-ZINC04499582