MMsINC Database Search


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MMsINC code: MMs02612638

Type: Neutral
Formula: C₁₉H₁₂F₃N₃

SMILES:

FC(F)(F)c1cc(ccc1)-c1n[nH]cc1-c1nc2c(cc1)cccc2

InChI:

InChI=1/C19H12F3N3/c20-19(21,22)14-6-3-5-13(10-14)18-15(11-23-25-18)17-9-8-12-4-1-2-7-16(12)24-17/h1-11H,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5455 kcal/mol

Physical Properties
Molecular Weight: 339.32 g/mol	logS: -6.25637	SlogP: 5.6222	Reactive groups: 0

Topological Properties
Globularity: 0.0592638	Sterimol/B1: 3.04658	Sterimol/B2: 3.44338	Sterimol/B3: 3.81438
Sterimol/B4: 8.82395	Sterimol/L: 14.1555

Surface and Volume Properties
Accessible surface: 522.274	Positive charged surface: 221.057	Negative charged surface: 295.81	Volume: 294.625
Hydrophobic surface: 321.076	Hydrophilic surface: 201.198

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.