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MMsINC code: MMs02614077

Type: Neutral
Formula: C₁₄H₁₄F₃N₃O₂

SMILES:

FC(F)(F)Oc1ccc(cc1)-c1cnc(nc1)NCCCO

InChI:

InChI=1/C14H14F3N3O2/c15-14(16,17)22-12-4-2-10(3-5-12)11-8-19-13(20-9-11)18-6-1-7-21/h2-5,8-9,21H,1,6-7H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8945 kcal/mol

Physical Properties
Molecular Weight: 313.279 g/mol	logS: -4.30088	SlogP: 3.2564	Reactive groups: 0

Topological Properties
Globularity: 0.00873546	Sterimol/B1: 2.63596	Sterimol/B2: 2.64117	Sterimol/B3: 2.79257
Sterimol/B4: 5.25868	Sterimol/L: 19.9252

Surface and Volume Properties
Accessible surface: 533.694	Positive charged surface: 309.419	Negative charged surface: 213.204	Volume: 265.125
Hydrophobic surface: 308.353	Hydrophilic surface: 225.341

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.