MMsINC Database Search


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MMsINC code: MMs00520196

Type: Neutral
Formula: C₁₇H₁₆F₃N₃O

SMILES:

Fc1c(N2CCCC2)c(F)cc(C(=O)Nc2nc(ccc2)C)c1F

InChI:

InChI=1/C17H16F3N3O/c1-10-5-4-6-13(21-10)22-17(24)11-9-12(18)16(15(20)14(11)19)23-7-2-3-8-23/h4-6,9H,2-3,7-8H2,1H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.83 kcal/mol

Physical Properties
Molecular Weight: 335.329 g/mol	logS: -4.08611	SlogP: 3.65982	Reactive groups: 0

Topological Properties
Globularity: 0.0271211	Sterimol/B1: 2.13813	Sterimol/B2: 3.36348	Sterimol/B3: 3.39883
Sterimol/B4: 6.58111	Sterimol/L: 17.2484

Surface and Volume Properties
Accessible surface: 556.444	Positive charged surface: 347.457	Negative charged surface: 208.986	Volume: 293.25
Hydrophobic surface: 487.545	Hydrophilic surface: 68.899

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

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Ions/Tautomers related molecules: no related molecules available.