MMsINC Database Search


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MMsINC code: MMs00281138

Type: Neutral
Formula: C₁₅H₁₂F₃N₃O₂

SMILES:

FC(F)(F)c1cc(NC(=O)C(=O)NCc2ccncc2)ccc1

InChI:

InChI=1/C15H12F3N3O2/c16-15(17,18)11-2-1-3-12(8-11)21-14(23)13(22)20-9-10-4-6-19-7-5-10/h1-8H,9H2,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6781 kcal/mol

Physical Properties
Molecular Weight: 323.274 g/mol	logS: -3.32585	SlogP: 2.9332	Reactive groups: 0

Topological Properties
Globularity: 0.0475024	Sterimol/B1: 3.10221	Sterimol/B2: 3.47907	Sterimol/B3: 3.90252
Sterimol/B4: 5.82015	Sterimol/L: 15.9797

Surface and Volume Properties
Accessible surface: 544.519	Positive charged surface: 291.117	Negative charged surface: 253.402	Volume: 271.5
Hydrophobic surface: 324.495	Hydrophilic surface: 220.024

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.