MMsINC Database Search


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MMsINC code: MMs02362914

Type: Neutral
Formula: C₁₂H₉F₃N₄O

SMILES:

FC(F)(F)c1ccccc1NC(=O)Nc1ncccn1

InChI:

InChI=1/C12H9F3N4O/c13-12(14,15)8-4-1-2-5-9(8)18-11(20)19-10-16-6-3-7-17-10/h1-7H,(H2,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.44 kcal/mol

Physical Properties
Molecular Weight: 282.225 g/mol	logS: -3.8132	SlogP: 3.4509	Reactive groups: 0

Topological Properties
Globularity: 0.0184424	Sterimol/B1: 2.51197	Sterimol/B2: 2.90226	Sterimol/B3: 3.10538
Sterimol/B4: 5.83575	Sterimol/L: 14.418

Surface and Volume Properties
Accessible surface: 462.785	Positive charged surface: 252.726	Negative charged surface: 210.059	Volume: 226.125
Hydrophobic surface: 285.175	Hydrophilic surface: 177.61

Pharmacophoric Properties
Hydrogen bond donors: 2	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.