MMsINC Database Search


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MMsINC code: MMs03072388

Type: Neutral
Formula: C₁₇H₁₀F₃NO₂

SMILES:

FC(F)(F)c1ccccc1-c1nc2c(cccc2)c(c1)C(O)=O

InChI:

InChI=1/C17H10F3NO2/c18-17(19,20)13-7-3-1-6-11(13)15-9-12(16(22)23)10-5-2-4-8-14(10)21-15/h1-9H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.116 kcal/mol

Physical Properties
Molecular Weight: 317.266 g/mol	logS: -5.39455	SlogP: 4.9303	Reactive groups: 0

Topological Properties
Globularity: 0.00833149	Sterimol/B1: 2.62178	Sterimol/B2: 2.65477	Sterimol/B3: 3.61826
Sterimol/B4: 7.18586	Sterimol/L: 14.1024

Surface and Volume Properties
Accessible surface: 482.5	Positive charged surface: 206.862	Negative charged surface: 265.068	Volume: 263.5
Hydrophobic surface: 307.939	Hydrophilic surface: 174.561

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

MMs03072389
PUBCHEM-ZINC03757848