MMsINC Database Search


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MMsINC code: MMs00045484

Type: Neutral
Formula: C₇H₈F₃N₃

SMILES:

FC(F)(F)c1cc(nc(NN)c1)C

InChI:

InChI=1/C7H8F3N3/c1-4-2-5(7(8,9)10)3-6(12-4)13-11/h2-3H,11H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7606 kcal/mol

Physical Properties
Molecular Weight: 191.156 g/mol	logS: -1.50875	SlogP: 2.00592	Reactive groups: 0

Topological Properties
Globularity: 0.0468839	Sterimol/B1: 1.969	Sterimol/B2: 2.51111	Sterimol/B3: 2.72671
Sterimol/B4: 7.08142	Sterimol/L: 10.6474

Surface and Volume Properties
Accessible surface: 361.041	Positive charged surface: 183.605	Negative charged surface: 177.436	Volume: 153.625
Hydrophobic surface: 144.855	Hydrophilic surface: 216.186

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.