MMsINC Database Search


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MMsINC code: MMs00048358

Type: Neutral
Formula: C₁₅H₁₀ClF₃N₂O

SMILES:

Clc1cc(cnc1C(C#N)c1ccc(OC)cc1)C(F)(F)F

InChI:

InChI=1/C15H10ClF3N2O/c1-22-11-4-2-9(3-5-11)12(7-20)14-13(16)6-10(8-21-14)15(17,18)19/h2-6,8,12H,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1124 kcal/mol

Physical Properties
Molecular Weight: 326.705 g/mol	logS: -4.17574	SlogP: 4.72938	Reactive groups: 0

Topological Properties
Globularity: 0.112902	Sterimol/B1: 2.29982	Sterimol/B2: 3.04042	Sterimol/B3: 5.42974
Sterimol/B4: 6.71542	Sterimol/L: 14.6169

Surface and Volume Properties
Accessible surface: 513.09	Positive charged surface: 229.153	Negative charged surface: 283.937	Volume: 270.375
Hydrophobic surface: 332.98	Hydrophilic surface: 180.11

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.