MMsINC Database Search


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MMsINC code: MMs03783187

Type: Neutral
Formula: C₁₉H₁₆F₃N₃O₃

SMILES:

Fc1cc(F)ccc1N1C=C(C(O)=O)C(=O)c2cc(F)c(NCCCN)cc12

InChI:

InChI=1/C19H16F3N3O3/c20-10-2-3-16(14(22)6-10)25-9-12(19(27)28)18(26)11-7-13(21)15(8-17(11)25)24-5-1-4-23/h2-3,6-9,24H,1,4-5,23H2,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3436 kcal/mol

Physical Properties
Molecular Weight: 391.349 g/mol	logS: -4.44243	SlogP: 3.1675	Reactive groups: 1

Topological Properties
Globularity: 0.0531737	Sterimol/B1: 2.42759	Sterimol/B2: 3.18071	Sterimol/B3: 5.06568
Sterimol/B4: 9.29498	Sterimol/L: 17.3101

Surface and Volume Properties
Accessible surface: 603.033	Positive charged surface: 353.978	Negative charged surface: 249.055	Volume: 327.25
Hydrophobic surface: 394.142	Hydrophilic surface: 208.891

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.