MMsINC Database Search


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MMsINC code: MMs02097577

Type: Neutral
Formula: C₁₅H₁₂ClF₃N₂O₂

SMILES:

Clc1cc(cnc1C(C(=O)N)c1ccc(OC)cc1)C(F)(F)F

InChI:

InChI=1/C15H12ClF3N2O2/c1-23-10-4-2-8(3-5-10)12(14(20)22)13-11(16)6-9(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)=89.9166 kcal/mol

Physical Properties
Molecular Weight: 344.72 g/mol	logS: -4.07693	SlogP: 3.6911	Reactive groups: 0

Topological Properties
Globularity: 0.151384	Sterimol/B1: 3.27807	Sterimol/B2: 3.46527	Sterimol/B3: 4.58855
Sterimol/B4: 6.78019	Sterimol/L: 14.5096

Surface and Volume Properties
Accessible surface: 529.374	Positive charged surface: 264.067	Negative charged surface: 265.307	Volume: 276.875
Hydrophobic surface: 323.084	Hydrophilic surface: 206.29

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