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MMsINC code: MMs03670671

Type: Neutral
Formula: C₁₆H₁₁ClF₂N₂O

SMILES:

Cl\C(=C/c1ccccc1OC(F)F)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H11ClF2N2O/c17-11(15-20-12-6-2-3-7-13(12)21-15)9-10-5-1-4-8-14(10)22-16(18)19/h1-9,16H,(H,20,21)/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0852 kcal/mol

Physical Properties
Molecular Weight: 320.726 g/mol	logS: -4.84876	SlogP: 5.3211	Reactive groups: 0

Topological Properties
Globularity: 0.0234768	Sterimol/B1: 2.18841	Sterimol/B2: 2.50815	Sterimol/B3: 3.71735
Sterimol/B4: 7.29949	Sterimol/L: 15.9831

Surface and Volume Properties
Accessible surface: 522.043	Positive charged surface: 253.105	Negative charged surface: 268.937	Volume: 271.25
Hydrophobic surface: 403.856	Hydrophilic surface: 118.187

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.