MMsINC Database Search


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MMsINC code: MMs00566097

Type: Neutral
Formula: C₂₁H₁₆F₃N₃

SMILES:

FC(F)(F)c1[nH]c2c(n1)cccc2NCc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H16F3N3/c22-21(23,24)20-26-18-8-4-7-17(19(18)27-20)25-13-14-9-11-16(12-10-14)15-5-2-1-3-6-15/h1-12,25H,13H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6031 kcal/mol

Physical Properties
Molecular Weight: 367.374 g/mol	logS: -6.68369	SlogP: 6.4387	Reactive groups: 0

Topological Properties
Globularity: 0.0580244	Sterimol/B1: 3.62429	Sterimol/B2: 3.6312	Sterimol/B3: 4.64046
Sterimol/B4: 5.99025	Sterimol/L: 18.1318

Surface and Volume Properties
Accessible surface: 622.245	Positive charged surface: 275.823	Negative charged surface: 335.351	Volume: 333.5
Hydrophobic surface: 458.078	Hydrophilic surface: 164.167

Pharmacophoric Properties
Hydrogen bond donors: 3	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.