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MMsINC code: MMs03469925

Type: Neutral
Formula: C₁₂H₉F₇N₄O

SMILES:

FC(F)(C(F)(F)C(F)(F)F)COc1c2c(nc(nc2N)N)ccc1

InChI:

InChI=1/C12H9F7N4O/c13-10(14,11(15,16)12(17,18)19)4-24-6-3-1-2-5-7(6)8(20)23-9(21)22-5/h1-3H,4H2,(H4,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7157 kcal/mol

Physical Properties
Molecular Weight: 358.217 g/mol	logS: -5.02923	SlogP: 4.2656	Reactive groups: 0

Topological Properties
Globularity: 0.0412166	Sterimol/B1: 2.55743	Sterimol/B2: 3.10571	Sterimol/B3: 3.45537
Sterimol/B4: 7.30046	Sterimol/L: 14.3734

Surface and Volume Properties
Accessible surface: 481.087	Positive charged surface: 213.338	Negative charged surface: 262.213	Volume: 247.25
Hydrophobic surface: 139.282	Hydrophilic surface: 341.805

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.