MMsINC Database Search


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MMsINC code: MMs02095970

Type: Neutral
Formula: C₁₅H₁₂ClF₃N₂O

SMILES:

Clc1cc(cnc1C(C(=O)N)c1cc(ccc1)C)C(F)(F)F

InChI:

InChI=1/C15H12ClF3N2O/c1-8-3-2-4-9(5-8)12(14(20)22)13-11(16)6-10(7-21-13)15(17,18)19/h2-7,12H,1H3,(H2,20,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6834 kcal/mol

Physical Properties
Molecular Weight: 328.721 g/mol	logS: -4.50047	SlogP: 3.99092	Reactive groups: 0

Topological Properties
Globularity: 0.197778	Sterimol/B1: 3.30068	Sterimol/B2: 3.61795	Sterimol/B3: 5.49841
Sterimol/B4: 6.29901	Sterimol/L: 14.0906

Surface and Volume Properties
Accessible surface: 513.963	Positive charged surface: 226.743	Negative charged surface: 287.219	Volume: 270.75
Hydrophobic surface: 321.415	Hydrophilic surface: 192.548

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.