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MMsINC code: MMs02598911

Type: Neutral
Formula: C₁₈H₁₃F₃N₂O₂

SMILES:

FC(F)(F)c1cc(Nc2c3c(ncc2C(O)=O)c(ccc3)C)ccc1

InChI:

InChI=1/C18H13F3N2O2/c1-10-4-2-7-13-15(10)22-9-14(17(24)25)16(13)23-12-6-3-5-11(8-12)18(19,20)21/h2-9H,1H3,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.981 kcal/mol

Physical Properties
Molecular Weight: 346.308 g/mol	logS: -4.78016	SlogP: 5.31532	Reactive groups: 0

Topological Properties
Globularity: 0.110504	Sterimol/B1: 3.96527	Sterimol/B2: 3.98551	Sterimol/B3: 4.4129
Sterimol/B4: 7.10375	Sterimol/L: 14.8925

Surface and Volume Properties
Accessible surface: 540.212	Positive charged surface: 277.323	Negative charged surface: 260.902	Volume: 291.625
Hydrophobic surface: 328.852	Hydrophilic surface: 211.36

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02598912
OTAVA-ZINC05510770