MMsINC Database Search


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MMsINC code: MMs03227060

Type: Neutral
Formula: C₁₆H₁₅ClF₃N₃

SMILES:

Clc1cc(cnc1N1CCN(CC1)c1ccccc1)C(F)(F)F

InChI:

InChI=1/C16H15ClF3N3/c17-14-10-12(16(18,19)20)11-21-15(14)23-8-6-22(7-9-23)13-4-2-1-3-5-13/h1-5,10-11H,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.825 kcal/mol

Physical Properties
Molecular Weight: 341.764 g/mol	logS: -4.02684	SlogP: 4.3919	Reactive groups: 0

Topological Properties
Globularity: 0.0536025	Sterimol/B1: 3.36923	Sterimol/B2: 3.60195	Sterimol/B3: 3.78504
Sterimol/B4: 4.52243	Sterimol/L: 17.1075

Surface and Volume Properties
Accessible surface: 537.066	Positive charged surface: 274.181	Negative charged surface: 262.886	Volume: 289.75
Hydrophobic surface: 407.762	Hydrophilic surface: 129.304

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.