MMsINC Database Search


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MMsINC code: MMs00741027

Type: Neutral
Formula: C₁₆H₁₃F₃N₄O₂

SMILES:

FC(F)(F)c1ccccc1\C=N\NC(=O)C(=O)NCc1ncccc1

InChI:

InChI=1/C16H13F3N4O2/c17-16(18,19)13-7-2-1-5-11(13)9-22-23-15(25)14(24)21-10-12-6-3-4-8-20-12/h1-9H,10H2,(H,21,24)(H,23,25)/b22-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.32 kcal/mol

Physical Properties
Molecular Weight: 350.3 g/mol	logS: -3.66205	SlogP: 2.4448	Reactive groups: 0

Topological Properties
Globularity: 0.0243249	Sterimol/B1: 3.4638	Sterimol/B2: 3.74443	Sterimol/B3: 3.83572
Sterimol/B4: 5.017	Sterimol/L: 18.8535

Surface and Volume Properties
Accessible surface: 577.839	Positive charged surface: 315.715	Negative charged surface: 262.124	Volume: 294.125
Hydrophobic surface: 370.976	Hydrophilic surface: 206.863

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.