MMsINC Database Search


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MMsINC code: MMs02325481

Type: Neutral
Formula: C₈H₈F₃N₅

SMILES:

FC(F)(F)c1nc(N)c2ncn(c2n1)CC

InChI:

InChI=1/C8H8F3N5/c1-2-16-3-13-4-5(12)14-7(8(9,10)11)15-6(4)16/h3H,2H2,1H3,(H2,12,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9335 kcal/mol

Physical Properties
Molecular Weight: 231.181 g/mol	logS: -2.61367	SlogP: 2.0251	Reactive groups: 0

Topological Properties
Globularity: 0.0740842	Sterimol/B1: 2.10589	Sterimol/B2: 3.54175	Sterimol/B3: 4.07957
Sterimol/B4: 5.37275	Sterimol/L: 10.4931

Surface and Volume Properties
Accessible surface: 394.569	Positive charged surface: 228.41	Negative charged surface: 166.159	Volume: 179.5
Hydrophobic surface: 142.8	Hydrophilic surface: 251.769

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.