MMsINC Database Search


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MMsINC code: MMs02774674

Type: Neutral
Formula: C₁₇H₁₂F₄N₂O

SMILES:

FC(F)(C(F)F)c1nn(c(c1)-c1ccccc1O)-c1ccccc1

InChI:

InChI=1/C17H12F4N2O/c18-16(19)17(20,21)15-10-13(12-8-4-5-9-14(12)24)23(22-15)11-6-2-1-3-7-11/h1-10,16,24H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.2 kcal/mol

Physical Properties
Molecular Weight: 336.288 g/mol	logS: -4.92995	SlogP: 5.3332	Reactive groups: 0

Topological Properties
Globularity: 0.110086	Sterimol/B1: 2.56156	Sterimol/B2: 2.92611	Sterimol/B3: 3.87697
Sterimol/B4: 9.01247	Sterimol/L: 13.8595

Surface and Volume Properties
Accessible surface: 524.045	Positive charged surface: 236.929	Negative charged surface: 287.116	Volume: 278.5
Hydrophobic surface: 346.06	Hydrophilic surface: 177.985

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.