MMsINC Database Search


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MMsINC code: MMs02611032

Type: Neutral
Formula: C₂₁H₁₄F₃N₅

SMILES:

FC(F)(F)c1cc(ccc1)-c1nc(nc(Nc2ccncc2)c1)-c1cccnc1

InChI:

InChI=1/C21H14F3N5/c22-21(23,24)16-5-1-3-14(11-16)18-12-19(27-17-6-9-25-10-7-17)29-20(28-18)15-4-2-8-26-13-15/h1-13H,(H,25,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2404 kcal/mol

Physical Properties
Molecular Weight: 393.372 g/mol	logS: -5.84043	SlogP: 5.6745	Reactive groups: 0

Topological Properties
Globularity: 0.0169149	Sterimol/B1: 2.53752	Sterimol/B2: 2.67164	Sterimol/B3: 3.0346
Sterimol/B4: 9.95929	Sterimol/L: 16.5488

Surface and Volume Properties
Accessible surface: 612.487	Positive charged surface: 328.851	Negative charged surface: 273.255	Volume: 344.625
Hydrophobic surface: 430.444	Hydrophilic surface: 182.043

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.