MMsINC Database Search


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MMsINC code: MMs01364266

Type: Neutral
Formula: C₁₄H₁₂ClF₃N₂O₂

SMILES:

Clc1ccc(NC(=O)CNCc2occc2)cc1C(F)(F)F

InChI:

InChI=1/C14H12ClF3N2O2/c15-12-4-3-9(6-11(12)14(16,17)18)20-13(21)8-19-7-10-2-1-5-22-10/h1-6,19H,7-8H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8381 kcal/mol

Physical Properties
Molecular Weight: 332.709 g/mol	logS: -4.66422	SlogP: 4.258	Reactive groups: 0

Topological Properties
Globularity: 0.0406988	Sterimol/B1: 2.51607	Sterimol/B2: 3.73796	Sterimol/B3: 4.14554
Sterimol/B4: 4.38646	Sterimol/L: 17.1598

Surface and Volume Properties
Accessible surface: 543.617	Positive charged surface: 233.947	Negative charged surface: 309.67	Volume: 267.625
Hydrophobic surface: 367.051	Hydrophilic surface: 176.566

Pharmacophoric Properties
Hydrogen bond donors: 2	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.