MMsINC Database Search


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MMsINC code: MMs02609433

Type: Neutral
Formula: C₁₆H₁₆F₃N₃O

SMILES:

FC(F)(F)c1nc2c(cc1C(=O)NC1CCCCC1)cncc2

InChI:

InChI=1/C16H16F3N3O/c17-16(18,19)14-12(8-10-9-20-7-6-13(10)22-14)15(23)21-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2871 kcal/mol

Physical Properties
Molecular Weight: 323.318 g/mol	logS: -3.54202	SlogP: 4.0226	Reactive groups: 0

Topological Properties
Globularity: 0.0493527	Sterimol/B1: 3.30687	Sterimol/B2: 3.46066	Sterimol/B3: 4.52232
Sterimol/B4: 5.47821	Sterimol/L: 16.1726

Surface and Volume Properties
Accessible surface: 519.245	Positive charged surface: 328.758	Negative charged surface: 184.951	Volume: 278.625
Hydrophobic surface: 376.551	Hydrophilic surface: 142.694

Pharmacophoric Properties
Hydrogen bond donors: 1	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.