MMsINC Database Search


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MMsINC code: MMs02115821

Type: Neutral
Formula: C₁₄H₁₃F₃N₂O

SMILES:

FC(F)(F)C(=O)\C=C\NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H13F3N2O/c15-14(16,17)13(20)6-8-18-7-5-10-9-19-12-4-2-1-3-11(10)12/h1-4,6,8-9,18-19H,5,7H2/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.554 kcal/mol

Physical Properties
Molecular Weight: 282.265 g/mol	logS: -3.16366	SlogP: 3.36497	Reactive groups: 1

Topological Properties
Globularity: 0.0438661	Sterimol/B1: 2.54273	Sterimol/B2: 3.00799	Sterimol/B3: 3.88764
Sterimol/B4: 6.82018	Sterimol/L: 16.4418

Surface and Volume Properties
Accessible surface: 509.881	Positive charged surface: 239.028	Negative charged surface: 266.134	Volume: 246.5
Hydrophobic surface: 295.188	Hydrophilic surface: 214.693

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

MMs02115822
KEYORGANICS-ZINC04003130