MMsINC Database Search


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MMsINC code: MMs03915102

Type: Neutral
Formula: C₅H₃F₅N₂

SMILES:

FC(F)(C(F)(F)F)c1nc[nH]c1

InChI:

InChI=1/C5H3F5N2/c6-4(7,5(8,9)10)3-1-11-2-12-3/h1-2H,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6292 kcal/mol

Physical Properties
Molecular Weight: 186.083 g/mol	logS: -1.90191	SlogP: 2.7952	Reactive groups: 0

Topological Properties
Globularity: 0.0860956	Sterimol/B1: 2.56521	Sterimol/B2: 2.63913	Sterimol/B3: 2.63942
Sterimol/B4: 4.46094	Sterimol/L: 9.60216

Surface and Volume Properties
Accessible surface: 302.036	Positive charged surface: 118.303	Negative charged surface: 183.733	Volume: 120.125
Hydrophobic surface: 85.4016	Hydrophilic surface: 216.6344

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.