MMsINC Database Search


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MMsINC code: MMs02101030

Type: Neutral
Formula: C₁₅H₉F₃N₂O

SMILES:

FC(F)(F)c1cccnc1-n1cc(c2c1cccc2)C=O

InChI:

InChI=1/C15H9F3N2O/c16-15(17,18)12-5-3-7-19-14(12)20-8-10(9-21)11-4-1-2-6-13(11)20/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8384 kcal/mol

Physical Properties
Molecular Weight: 290.244 g/mol	logS: -3.50843	SlogP: 4.1683	Reactive groups: 1

Topological Properties
Globularity: 0.185884	Sterimol/B1: 3.21435	Sterimol/B2: 4.35278	Sterimol/B3: 4.38477
Sterimol/B4: 7.49017	Sterimol/L: 12.4007

Surface and Volume Properties
Accessible surface: 461.558	Positive charged surface: 221.609	Negative charged surface: 235.67	Volume: 244
Hydrophobic surface: 299.826	Hydrophilic surface: 161.732

Pharmacophoric Properties
Hydrogen bond donors: 0	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.