MMsINC Database Search


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MMsINC code: MMs02640565

Type: Neutral
Formula: C₁₉H₁₆F₃N₃

SMILES:

Fc1ccc(cc1)CNc1nc(cc(n1)C(F)F)-c1ccc(cc1)C

InChI:

InChI=1/C19H16F3N3/c1-12-2-6-14(7-3-12)16-10-17(18(21)22)25-19(24-16)23-11-13-4-8-15(20)9-5-13/h2-10,18H,11H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1896 kcal/mol

Physical Properties
Molecular Weight: 343.352 g/mol	logS: -6.27251	SlogP: 5.50272	Reactive groups: 0

Topological Properties
Globularity: 0.0377417	Sterimol/B1: 2.45482	Sterimol/B2: 3.61999	Sterimol/B3: 3.63205
Sterimol/B4: 8.5506	Sterimol/L: 17.7427

Surface and Volume Properties
Accessible surface: 604.553	Positive charged surface: 315.382	Negative charged surface: 283.86	Volume: 312.875
Hydrophobic surface: 479.59	Hydrophilic surface: 124.963

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.