MMsINC Database Search


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MMsINC code: MMs01265021

Type: Neutral
Formula: C₁₃H₁₀ClF₃N₂O

SMILES:

Clc1cc(cnc1Nc1ccccc1OC)C(F)(F)F

InChI:

InChI=1/C13H10ClF3N2O/c1-20-11-5-3-2-4-10(11)19-12-9(14)6-8(7-18-12)13(15,16)17/h2-7H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5143 kcal/mol

Physical Properties
Molecular Weight: 302.683 g/mol	logS: -3.89954	SlogP: 4.8175	Reactive groups: 0

Topological Properties
Globularity: 0.0350072	Sterimol/B1: 2.7309	Sterimol/B2: 3.43399	Sterimol/B3: 3.71295
Sterimol/B4: 6.70613	Sterimol/L: 13.8458

Surface and Volume Properties
Accessible surface: 485.231	Positive charged surface: 236.511	Negative charged surface: 248.72	Volume: 242.75
Hydrophobic surface: 354.684	Hydrophilic surface: 130.547

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.