MMsINC Database Search


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MMsINC code: MMs00287140

Type: Neutral
Formula: C₁₃H₁₁F₃N₂O₃

SMILES:

FC(F)(F)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O

InChI:

InChI=1/C13H11F3N2O3/c14-13(15,16)12(21)18-10(11(19)20)5-7-6-17-9-4-2-1-3-8(7)9/h1-4,6,10,17H,5H2,(H,18,21)(H,19,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.766 kcal/mol

Physical Properties
Molecular Weight: 300.236 g/mol	logS: -2.96121	SlogP: 2.26197	Reactive groups: 0

Topological Properties
Globularity: 0.168295	Sterimol/B1: 2.10126	Sterimol/B2: 4.08606	Sterimol/B3: 4.90626
Sterimol/B4: 6.00526	Sterimol/L: 12.4536

Surface and Volume Properties
Accessible surface: 464.598	Positive charged surface: 214.612	Negative charged surface: 247.189	Volume: 240
Hydrophobic surface: 206.452	Hydrophilic surface: 258.146

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00287141
ASINEX-ZINC03154989