MMsINC Database Search


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MMsINC code: MMs01739581

Type: Neutral
Formula: C₁₇H₁₆F₃N₅

SMILES:

FC(F)(F)c1cc(Nc2nc(nc(c2)C)-n2nc(cc2C)C)ccc1

InChI:

InChI=1/C17H16F3N5/c1-10-8-15(22-14-6-4-5-13(9-14)17(18,19)20)23-16(21-10)25-12(3)7-11(2)24-25/h4-9H,1-3H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6778 kcal/mol

Physical Properties
Molecular Weight: 347.344 g/mol	logS: -4.97169	SlogP: 4.66146	Reactive groups: 0

Topological Properties
Globularity: 0.0440902	Sterimol/B1: 2.04135	Sterimol/B2: 3.49475	Sterimol/B3: 3.51894
Sterimol/B4: 10.6925	Sterimol/L: 15.0821

Surface and Volume Properties
Accessible surface: 577.119	Positive charged surface: 311.532	Negative charged surface: 265.587	Volume: 307.75
Hydrophobic surface: 418.556	Hydrophilic surface: 158.563

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.