MMsINC Database Search


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MMsINC code: MMs02667408

Type: Neutral
Formula: C₁₄H₈F₃N₃O

SMILES:

FC(F)(F)c1ccc(cc1)C(=O)n1nnc2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9436 kcal/mol

Physical Properties
Molecular Weight: 291.232 g/mol	logS: -4.26243	SlogP: 3.4501	Reactive groups: 0

Topological Properties
Globularity: 0.00689029	Sterimol/B1: 2.28661	Sterimol/B2: 2.82717	Sterimol/B3: 3.64685
Sterimol/B4: 4.32407	Sterimol/L: 15.4366

Surface and Volume Properties
Accessible surface: 464.408	Positive charged surface: 164.081	Negative charged surface: 300.326	Volume: 234.625
Hydrophobic surface: 283.231	Hydrophilic surface: 181.177

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.