MMsINC Database Search


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MMsINC code: MMs02611052

Type: Neutral
Formula: C₁₅H₁₄F₃N₃O

SMILES:

FC(F)(F)Oc1ccc(cc1)-c1cnc(nc1)N1CCCC1

InChI:

InChI=1/C15H14F3N3O/c16-15(17,18)22-13-5-3-11(4-6-13)12-9-19-14(20-10-12)21-7-1-2-8-21/h3-6,9-10H,1-2,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.389 kcal/mol

Physical Properties
Molecular Weight: 309.291 g/mol	logS: -4.98498	SlogP: 4.0623	Reactive groups: 0

Topological Properties
Globularity: 0.0229096	Sterimol/B1: 2.62388	Sterimol/B2: 2.99677	Sterimol/B3: 3.15445
Sterimol/B4: 5.3173	Sterimol/L: 17.3615

Surface and Volume Properties
Accessible surface: 510.341	Positive charged surface: 298.19	Negative charged surface: 201.08	Volume: 265
Hydrophobic surface: 355.442	Hydrophilic surface: 154.899

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.