MMsINC Database Search


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MMsINC code: MMs00761746

Type: Neutral
Formula: C₉H₁₀F₃N₃

SMILES:

FC(F)(F)c1nc(nc2c1CCCC2)N

InChI:

InChI=1/C9H10F3N3/c10-9(11,12)7-5-3-1-2-4-6(5)14-8(13)15-7/h1-4H2,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.4105 kcal/mol

Physical Properties
Molecular Weight: 217.194 g/mol	logS: -2.90864	SlogP: 2.26784	Reactive groups: 0

Topological Properties
Globularity: 0.0850172	Sterimol/B1: 2.54798	Sterimol/B2: 3.35376	Sterimol/B3: 4.23596
Sterimol/B4: 4.48418	Sterimol/L: 10.5335

Surface and Volume Properties
Accessible surface: 370.789	Positive charged surface: 220.932	Negative charged surface: 149.857	Volume: 176.75
Hydrophobic surface: 171.936	Hydrophilic surface: 198.853

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.