MMsINC Database Search


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MMsINC code: MMs02645899

Type: Neutral
Formula: C₁₇H₁₂F₃N₃O₂

SMILES:

FC(F)(F)c1ccccc1NC(=O)C1=CN=C2N(C=CC(=C2)C)C1=O

InChI:

InChI=1/C17H12F3N3O2/c1-10-6-7-23-14(8-10)21-9-11(16(23)25)15(24)22-13-5-3-2-4-12(13)17(18,19)20/h2-9H,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5 kcal/mol

Physical Properties
Molecular Weight: 347.296 g/mol	logS: -4.88081	SlogP: 3.5536	Reactive groups: 0

Topological Properties
Globularity: 0.0175178	Sterimol/B1: 2.607	Sterimol/B2: 3.34147	Sterimol/B3: 4.41423
Sterimol/B4: 4.9185	Sterimol/L: 17.1367

Surface and Volume Properties
Accessible surface: 531.087	Positive charged surface: 261.405	Negative charged surface: 269.682	Volume: 288.25
Hydrophobic surface: 371.833	Hydrophilic surface: 159.254

Pharmacophoric Properties
Hydrogen bond donors: 1	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.