MMsINC Database Search


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MMsINC code: MMs00574317

Type: Neutral
Formula: C₁₂H₈F₅N₃O

SMILES:

Fc1cc(F)ccc1NC(=O)c1n(nc(c1)C(F)(F)F)C

InChI:

InChI=1/C12H8F5N3O/c1-20-9(5-10(19-20)12(15,16)17)11(21)18-8-3-2-6(13)4-7(8)14/h2-5H,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5895 kcal/mol

Physical Properties
Molecular Weight: 305.206 g/mol	logS: -3.63727	SlogP: 3.6401	Reactive groups: 0

Topological Properties
Globularity: 0.0194253	Sterimol/B1: 1.969	Sterimol/B2: 2.46272	Sterimol/B3: 2.74206
Sterimol/B4: 6.87654	Sterimol/L: 15.033

Surface and Volume Properties
Accessible surface: 474.961	Positive charged surface: 203.341	Negative charged surface: 271.62	Volume: 229.375
Hydrophobic surface: 312.513	Hydrophilic surface: 162.448

Pharmacophoric Properties
Hydrogen bond donors: 1	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.