MMsINC Database Search


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MMsINC code: MMs02096952

Type: Neutral
Formula: C₁₅H₉ClF₃N₃O

SMILES:

Clc1cc2ncnc(Nc3ccc(OC(F)(F)F)cc3)c2cc1

InChI:

InChI=1/C15H9ClF3N3O/c16-9-1-6-12-13(7-9)20-8-21-14(12)22-10-2-4-11(5-3-10)23-15(17,18)19/h1-8H,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5138 kcal/mol

Physical Properties
Molecular Weight: 339.704 g/mol	logS: -5.98962	SlogP: 5.3453	Reactive groups: 0

Topological Properties
Globularity: 0.0195141	Sterimol/B1: 2.15598	Sterimol/B2: 3.72325	Sterimol/B3: 4.06311
Sterimol/B4: 5.01926	Sterimol/L: 17.8629

Surface and Volume Properties
Accessible surface: 518.029	Positive charged surface: 209.421	Negative charged surface: 303.064	Volume: 268
Hydrophobic surface: 327.599	Hydrophilic surface: 190.43

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.