MMsINC Database Search


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MMsINC code: MMs03153724

Type: Neutral
Formula: C₁₈H₁₄Cl₂F₃N₃

SMILES:

Clc1cc(ccc1Cl)-c1n(C)c(nc1)NCc1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C18H14Cl2F3N3/c1-26-16(12-4-7-14(19)15(20)8-12)10-25-17(26)24-9-11-2-5-13(6-3-11)18(21,22)23/h2-8,10H,9H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1604 kcal/mol

Physical Properties
Molecular Weight: 400.231 g/mol	logS: -6.96952	SlogP: 6.9619	Reactive groups: 0

Topological Properties
Globularity: 0.0366935	Sterimol/B1: 3.39792	Sterimol/B2: 3.8157	Sterimol/B3: 3.96243
Sterimol/B4: 5.81684	Sterimol/L: 19.962

Surface and Volume Properties
Accessible surface: 614.313	Positive charged surface: 269.482	Negative charged surface: 344.831	Volume: 332.25
Hydrophobic surface: 470.63	Hydrophilic surface: 143.683

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.