MMsINC Database Search


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MMsINC code: MMs02141973

Type: Neutral
Formula: C₁₇H₁₂F₃N₃O

SMILES:

FC(F)(F)c1nc(C)c(cc1)C(=O)Nc1nc2c(cc1)cccc2

InChI:

InChI=1/C17H12F3N3O/c1-10-12(7-8-14(21-10)17(18,19)20)16(24)23-15-9-6-11-4-2-3-5-13(11)22-15/h2-9H,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.787 kcal/mol

Physical Properties
Molecular Weight: 331.297 g/mol	logS: -4.51939	SlogP: 4.52082	Reactive groups: 0

Topological Properties
Globularity: 0.00693989	Sterimol/B1: 2.22345	Sterimol/B2: 2.50783	Sterimol/B3: 2.90753
Sterimol/B4: 7.06991	Sterimol/L: 17.067

Surface and Volume Properties
Accessible surface: 539.828	Positive charged surface: 253.553	Negative charged surface: 281.438	Volume: 282.375
Hydrophobic surface: 379.125	Hydrophilic surface: 160.703

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.