MMsINC Database Search


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MMsINC code: MMs02142920

Type: Neutral
Formula: C₁₃H₁₀F₃N₃O

SMILES:

FC(F)(F)c1ccc(nc1)NC(=O)Nc1ccccc1

InChI:

InChI=1/C13H10F3N3O/c14-13(15,16)9-6-7-11(17-8-9)19-12(20)18-10-4-2-1-3-5-10/h1-8H,(H2,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4457 kcal/mol

Physical Properties
Molecular Weight: 281.237 g/mol	logS: -3.36172	SlogP: 4.0559	Reactive groups: 0

Topological Properties
Globularity: 0.0207012	Sterimol/B1: 2.61602	Sterimol/B2: 2.80644	Sterimol/B3: 3.00406
Sterimol/B4: 5.18734	Sterimol/L: 15.6002

Surface and Volume Properties
Accessible surface: 480.287	Positive charged surface: 237.087	Negative charged surface: 243.199	Volume: 233
Hydrophobic surface: 299.609	Hydrophilic surface: 180.678

Pharmacophoric Properties
Hydrogen bond donors: 2	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.