MMsINC Database Search


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MMsINC code: MMs03411916

Type: Neutral
Formula: C₁₇H₁₄F₅N₃O

SMILES:

FC(F)(C(F)(F)F)c1cc2c(nc1)N(c1c(N(C)C2=O)cccc1)CC

InChI:

InChI=1/C17H14F5N3O/c1-3-25-13-7-5-4-6-12(13)24(2)15(26)11-8-10(9-23-14(11)25)16(18,19)17(20,21)22/h4-9H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.94 kcal/mol

Physical Properties
Molecular Weight: 371.309 g/mol	logS: -4.49487	SlogP: 5.2151	Reactive groups: 0

Topological Properties
Globularity: 0.232499	Sterimol/B1: 2.19028	Sterimol/B2: 2.74422	Sterimol/B3: 6.67138
Sterimol/B4: 6.71102	Sterimol/L: 14.3516

Surface and Volume Properties
Accessible surface: 534.417	Positive charged surface: 266.49	Negative charged surface: 267.927	Volume: 300.75
Hydrophobic surface: 320.209	Hydrophilic surface: 214.208

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.