MMsINC Database Search


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MMsINC code: MMs02755216

Type: Neutral
Formula: C₁₄H₁₀ClF₃N₂O₂

SMILES:

Clc1cc(cnc1NC(=O)c1ccc(OC)cc1)C(F)(F)F

InChI:

InChI=1/C14H10ClF3N2O2/c1-22-10-4-2-8(3-5-10)13(21)20-12-11(15)6-9(7-19-12)14(16,17)18/h2-7H,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1017 kcal/mol

Physical Properties
Molecular Weight: 330.693 g/mol	logS: -4.24921	SlogP: 4.3262	Reactive groups: 0

Topological Properties
Globularity: 0.00709168	Sterimol/B1: 2.37461	Sterimol/B2: 2.81177	Sterimol/B3: 4.13422
Sterimol/B4: 5.18769	Sterimol/L: 17.1631

Surface and Volume Properties
Accessible surface: 523.949	Positive charged surface: 246.653	Negative charged surface: 277.296	Volume: 262.125
Hydrophobic surface: 360.07	Hydrophilic surface: 163.879

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.