MMsINC Database Search


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MMsINC code: MMs00048460

Type: Neutral
Formula: C₁₂H₈ClF₃N₂O

SMILES:

Clc1cc(cnc1Oc1ccccc1N)C(F)(F)F

InChI:

InChI=1/C12H8ClF3N2O/c13-8-5-7(12(14,15)16)6-18-11(8)19-10-4-2-1-3-9(10)17/h1-6H,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3184 kcal/mol

Physical Properties
Molecular Weight: 288.656 g/mol	logS: -3.73243	SlogP: 4.4398	Reactive groups: 0

Topological Properties
Globularity: 0.158876	Sterimol/B1: 2.94876	Sterimol/B2: 3.15567	Sterimol/B3: 4.5709
Sterimol/B4: 5.44676	Sterimol/L: 13.1919

Surface and Volume Properties
Accessible surface: 456.054	Positive charged surface: 194.771	Negative charged surface: 261.283	Volume: 227.125
Hydrophobic surface: 300.348	Hydrophilic surface: 155.706

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.