MMsINC Database Search


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MMsINC code: MMs02611041

Type: Neutral
Formula: C₂₂H₁₆F₃N₅

SMILES:

FC(F)(F)c1cc(ccc1)-c1nc(nc(NCc2ccncc2)c1)-c1ccncc1

InChI:

InChI=1/C22H16F3N5/c23-22(24,25)18-3-1-2-17(12-18)19-13-20(28-14-15-4-8-26-9-5-15)30-21(29-19)16-6-10-27-11-7-16/h1-13H,14H2,(H,28,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2597 kcal/mol

Physical Properties
Molecular Weight: 407.399 g/mol	logS: -5.78447	SlogP: 5.8094	Reactive groups: 0

Topological Properties
Globularity: 0.0387623	Sterimol/B1: 2.48833	Sterimol/B2: 3.44679	Sterimol/B3: 3.79823
Sterimol/B4: 11.9298	Sterimol/L: 17.0777

Surface and Volume Properties
Accessible surface: 657.192	Positive charged surface: 373.094	Negative charged surface: 274.088	Volume: 362.375
Hydrophobic surface: 466.306	Hydrophilic surface: 190.886

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.