MMsINC Database Search


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MMsINC code: MMs02965877

Type: Neutral
Formula: C₁₈H₁₄F₃N₃O₃

SMILES:

FC(F)(F)c1ccc(\N=C/2\Oc3c(C=C\2C(=O)N)c(cnc3C)CO)cc1

InChI:

InChI=1/C18H14F3N3O3/c1-9-15-13(10(8-25)7-23-9)6-14(16(22)26)17(27-15)24-12-4-2-11(3-5-12)18(19,20)21/h2-7,25H,8H2,1H3,(H2,22,26)/b24-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8651 kcal/mol

Physical Properties
Molecular Weight: 377.322 g/mol	logS: -4.8606	SlogP: 3.47032	Reactive groups: 0

Topological Properties
Globularity: 0.065186	Sterimol/B1: 2.39695	Sterimol/B2: 2.71225	Sterimol/B3: 4.25228
Sterimol/B4: 9.28117	Sterimol/L: 16.3307

Surface and Volume Properties
Accessible surface: 568.208	Positive charged surface: 317.736	Negative charged surface: 250.473	Volume: 313.375
Hydrophobic surface: 294.573	Hydrophilic surface: 273.635

Pharmacophoric Properties
Hydrogen bond donors: 2	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.