MMsINC Database Search


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MMsINC code: MMs00049173

Type: Neutral
Formula: C₆H₆F₃N₃

SMILES:

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

InChI:

InChI=1/C6H6F3N3/c7-6(8,9)4-1-2-5(12-10)11-3-4/h1-3H,10H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3953 kcal/mol

Physical Properties
Molecular Weight: 177.129 g/mol	logS: -1.19536	SlogP: 1.6975	Reactive groups: 0

Topological Properties
Globularity: 0.0277319	Sterimol/B1: 2.19673	Sterimol/B2: 2.60888	Sterimol/B3: 2.82464
Sterimol/B4: 4.84964	Sterimol/L: 10.7537

Surface and Volume Properties
Accessible surface: 325.25	Positive charged surface: 161.185	Negative charged surface: 164.065	Volume: 136.375
Hydrophobic surface: 108.157	Hydrophilic surface: 217.093

Pharmacophoric Properties
Hydrogen bond donors: 2	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.