MMsINC Database Search


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MMsINC code: MMs00739471

Type: Neutral
Formula: C₁₅H₁₂F₃N₃O₂

SMILES:

FC(F)(F)c1cc(NC(=O)C(=O)NCc2cccnc2)ccc1

InChI:

InChI=1/C15H12F3N3O2/c16-15(17,18)11-4-1-5-12(7-11)21-14(23)13(22)20-9-10-3-2-6-19-8-10/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)=79.4505 kcal/mol

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

Topological Properties
Globularity: 0.0447926	Sterimol/B1: 3.10579	Sterimol/B2: 3.11717	Sterimol/B3: 4.2494
Sterimol/B4: 5.83273	Sterimol/L: 16.3553

Surface and Volume Properties
Accessible surface: 541.912	Positive charged surface: 284.253	Negative charged surface: 257.659	Volume: 269.875
Hydrophobic surface: 322.539	Hydrophilic surface: 219.373

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.