MMsINC Database Search


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MMsINC code: MMs01128810

Type: Neutral
Formula: C₂₁H₁₄F₃N₃

SMILES:

FC(F)(F)c1cc(Nc2nc(nc3c2cccc3)-c2ccccc2)ccc1

InChI:

InChI=1/C21H14F3N3/c22-21(23,24)15-9-6-10-16(13-15)25-20-17-11-4-5-12-18(17)26-19(27-20)14-7-2-1-3-8-14/h1-13H,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0673 kcal/mol

Physical Properties
Molecular Weight: 365.358 g/mol	logS: -7.80821	SlogP: 6.3707	Reactive groups: 0

Topological Properties
Globularity: 0.0344745	Sterimol/B1: 2.54146	Sterimol/B2: 3.36434	Sterimol/B3: 3.5032
Sterimol/B4: 11.5906	Sterimol/L: 14.2458

Surface and Volume Properties
Accessible surface: 582.272	Positive charged surface: 253.022	Negative charged surface: 318.868	Volume: 324.75
Hydrophobic surface: 438.895	Hydrophilic surface: 143.377

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.