MMsINC Database Search


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MMsINC code: MMs03227065

Type: Neutral
Formula: C₁₆H₁₄ClF₄N₃

SMILES:

Clc1cc(cnc1N1CCN(CC1)c1ccc(F)cc1)C(F)(F)F

InChI:

InChI=1/C16H14ClF4N3/c17-14-9-11(16(19,20)21)10-22-15(14)24-7-5-23(6-8-24)13-3-1-12(18)2-4-13/h1-4,9-10H,5-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.982 kcal/mol

Physical Properties
Molecular Weight: 359.754 g/mol	logS: -4.32182	SlogP: 4.531	Reactive groups: 0

Topological Properties
Globularity: 0.0532651	Sterimol/B1: 2.45246	Sterimol/B2: 3.20226	Sterimol/B3: 4.68859
Sterimol/B4: 4.93518	Sterimol/L: 17.3881

Surface and Volume Properties
Accessible surface: 548.699	Positive charged surface: 269.11	Negative charged surface: 279.589	Volume: 291.375
Hydrophobic surface: 418.404	Hydrophilic surface: 130.295

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.