MMsINC Database Search


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MMsINC code: MMs01239795

Type: Neutral
Formula: C₉H₇F₃N₄

SMILES:

FC(F)(F)c1nc(NN)c2c(n1)cccc2

InChI:

InChI=1/C9H7F3N4/c10-9(11,12)8-14-6-4-2-1-3-5(6)7(15-8)16-13/h1-4H,13H2,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7991 kcal/mol

Physical Properties
Molecular Weight: 228.177 g/mol	logS: -3.03486	SlogP: 2.2457	Reactive groups: 0

Topological Properties
Globularity: 0.0244753	Sterimol/B1: 2.44065	Sterimol/B2: 2.74158	Sterimol/B3: 4.66264
Sterimol/B4: 5.08785	Sterimol/L: 10.9792

Surface and Volume Properties
Accessible surface: 390.286	Positive charged surface: 173.77	Negative charged surface: 210.98	Volume: 176.875
Hydrophobic surface: 154.382	Hydrophilic surface: 235.904

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.