MMsINC Database Search


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MMsINC code: MMs00797161

Type: Neutral
Formula: C₈H₁₀F₃N₃

SMILES:

FC(F)(F)c1ccc(nc1)NN(C)C

InChI:

InChI=1/C8H10F3N3/c1-14(2)13-7-4-3-6(5-12-7)8(9,10)11/h3-5H,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.327 kcal/mol

Physical Properties
Molecular Weight: 205.183 g/mol	logS: -0.88231	SlogP: 2.3004	Reactive groups: 0

Topological Properties
Globularity: 0.0980804	Sterimol/B1: 2.34778	Sterimol/B2: 3.26288	Sterimol/B3: 4.36662
Sterimol/B4: 4.8013	Sterimol/L: 11.6604

Surface and Volume Properties
Accessible surface: 392.75	Positive charged surface: 250.705	Negative charged surface: 142.044	Volume: 173.125
Hydrophobic surface: 260.2	Hydrophilic surface: 132.55

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.