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MMsINC code: MMs03086383

Type: Neutral
Formula: C₁₈H₁₄F₃N₃O₃

SMILES:

Fc1cc2c(N(C=C(C(O)=O)C2=O)c2cc(N)c(F)cc2F)c(C)c1NC

InChI:

InChI=1/C18H14F3N3O3/c1-7-15(23-2)12(21)3-8-16(7)24(6-9(17(8)25)18(26)27)14-5-13(22)10(19)4-11(14)20/h3-6,23H,22H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=214.65 kcal/mol

Physical Properties
Molecular Weight: 377.322 g/mol	logS: -4.43065	SlogP: 3.33912	Reactive groups: 1

Topological Properties
Globularity: 0.163593	Sterimol/B1: 4.04481	Sterimol/B2: 4.13974	Sterimol/B3: 5.72691
Sterimol/B4: 7.71329	Sterimol/L: 12.7853

Surface and Volume Properties
Accessible surface: 548.296	Positive charged surface: 326.742	Negative charged surface: 221.554	Volume: 305.375
Hydrophobic surface: 338.967	Hydrophilic surface: 209.329

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03086384
PUBCHEM-ZINC03993531