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MMsINC code: MMs03783181

Type: Neutral
Formula: C₁₈H₁₀F₃N₃O₃

SMILES:

Fc1cc(F)ccc1N1C=C(C(O)=O)C(=O)c2cc(F)c(NCC#N)cc12

InChI:

InChI=1/C18H10F3N3O3/c19-9-1-2-15(13(21)5-9)24-8-11(18(26)27)17(25)10-6-12(20)14(7-16(10)24)23-4-3-22/h1-2,5-8,23H,4H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4587 kcal/mol

Physical Properties
Molecular Weight: 373.29 g/mol	logS: -4.92667	SlogP: 3.34228	Reactive groups: 1

Topological Properties
Globularity: 0.0849784	Sterimol/B1: 2.42323	Sterimol/B2: 3.07275	Sterimol/B3: 5.07044
Sterimol/B4: 9.31285	Sterimol/L: 15.934

Surface and Volume Properties
Accessible surface: 554.494	Positive charged surface: 273.243	Negative charged surface: 281.251	Volume: 300.25
Hydrophobic surface: 322.206	Hydrophilic surface: 232.288

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

MMs03783182
PUBCHEM-ZINC06525184