MMsINC Database Search


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MMsINC code: MMs02992137

Type: Neutral
Formula: C₁₃H₁₀ClF₃N₂O₂

SMILES:

Clc1ccc(cc1NC(=O)NCc1occc1)C(F)(F)F

InChI:

InChI=1/C13H10ClF3N2O2/c14-10-4-3-8(13(15,16)17)6-11(10)19-12(20)18-7-9-2-1-5-21-9/h1-6H,7H2,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4047 kcal/mol

Physical Properties
Molecular Weight: 318.682 g/mol	logS: -4.7385	SlogP: 4.8514	Reactive groups: 0

Topological Properties
Globularity: 0.0333901	Sterimol/B1: 3.17592	Sterimol/B2: 3.44977	Sterimol/B3: 4.61446
Sterimol/B4: 5.32161	Sterimol/L: 15.6019

Surface and Volume Properties
Accessible surface: 517.233	Positive charged surface: 199.182	Negative charged surface: 318.051	Volume: 249.125
Hydrophobic surface: 336.335	Hydrophilic surface: 180.898

Pharmacophoric Properties
Hydrogen bond donors: 2	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.