MMsINC Database Search


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MMsINC code: MMs02690068

Type: Neutral
Formula: C₁₄H₈F₃N₃O

SMILES:

FC(F)(F)c1ccccc1N1c2ncccc2C(=O)N=C1

InChI:

InChI=1/C14H8F3N3O/c15-14(16,17)10-5-1-2-6-11(10)20-8-19-13(21)9-4-3-7-18-12(9)20/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8762 kcal/mol

Physical Properties
Molecular Weight: 291.232 g/mol	logS: -3.91527	SlogP: 3.7321	Reactive groups: 0

Topological Properties
Globularity: 0.236371	Sterimol/B1: 3.62766	Sterimol/B2: 4.003	Sterimol/B3: 4.93888
Sterimol/B4: 5.19317	Sterimol/L: 12.3428

Surface and Volume Properties
Accessible surface: 450.979	Positive charged surface: 217.51	Negative charged surface: 233.469	Volume: 235
Hydrophobic surface: 287.133	Hydrophilic surface: 163.846

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.