MMsINC Database Search


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MMsINC code: MMs01739320

Type: Neutral
Formula: C₁₇H₁₆F₃N₅

SMILES:

FC(F)(F)c1ccccc1Nc1nc(nc(c1)C)-n1nc(cc1C)C

InChI:

InChI=1/C17H16F3N5/c1-10-9-15(22-14-7-5-4-6-13(14)17(18,19)20)23-16(21-10)25-12(3)8-11(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)=97.4555 kcal/mol

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

Topological Properties
Globularity: 0.0396837	Sterimol/B1: 1.969	Sterimol/B2: 3.08881	Sterimol/B3: 3.36714
Sterimol/B4: 10.5152	Sterimol/L: 14.3779

Surface and Volume Properties
Accessible surface: 570.584	Positive charged surface: 303.911	Negative charged surface: 266.673	Volume: 304.5
Hydrophobic surface: 433.007	Hydrophilic surface: 137.577

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.