MMsINC Database Search


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MMsINC code: MMs02999406

Type: Neutral
Formula: C₁₇H₁₂ClF₃N₂O₂

SMILES:

Clc1cc(cnc1C1(CCC(=O)NC1=O)c1ccccc1)C(F)(F)F

InChI:

InChI=1/C17H12ClF3N2O2/c18-12-8-11(17(19,20)21)9-22-14(12)16(10-4-2-1-3-5-10)7-6-13(24)23-15(16)25/h1-5,8-9H,6-7H2,(H,23,24,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9297 kcal/mol

Physical Properties
Molecular Weight: 368.742 g/mol	logS: -4.41496	SlogP: 3.788	Reactive groups: 0

Topological Properties
Globularity: 0.231635	Sterimol/B1: 2.30839	Sterimol/B2: 3.97417	Sterimol/B3: 4.42979
Sterimol/B4: 8.83873	Sterimol/L: 12.9885

Surface and Volume Properties
Accessible surface: 515.65	Positive charged surface: 220.978	Negative charged surface: 294.673	Volume: 291.625
Hydrophobic surface: 306.908	Hydrophilic surface: 208.742

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.