MMsINC Database Search


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MMsINC code: MMs02353249

Type: Neutral
Formula: C₉H₁₀F₃N₃

SMILES:

FC(F)(F)c1ccccc1N=NN(C)C

InChI:

InChI=1/C9H10F3N3/c1-15(2)14-13-8-6-4-3-5-7(8)9(10,11)12/h3-6H,1-2H3/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4604 kcal/mol

Physical Properties
Molecular Weight: 217.194 g/mol	logS: -2.28324	SlogP: 3.5772	Reactive groups: 0

Topological Properties
Globularity: 0.028199	Sterimol/B1: 2.63071	Sterimol/B2: 2.64555	Sterimol/B3: 3.15423
Sterimol/B4: 5.79804	Sterimol/L: 12.1757

Surface and Volume Properties
Accessible surface: 404.838	Positive charged surface: 232.172	Negative charged surface: 172.666	Volume: 186.625
Hydrophobic surface: 314.343	Hydrophilic surface: 90.495

Pharmacophoric Properties
Hydrogen bond donors: 0	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.