MMsINC Database Search


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MMsINC code: MMs02354323

Type: Neutral
Formula: C₁₅H₉ClF₃N₃

SMILES:

Clc1ccc(cc1)-c1n(nnc1)-c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C15H9ClF3N3/c16-12-6-4-10(5-7-12)14-9-20-21-22(14)13-3-1-2-11(8-13)15(17,18)19/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1045 kcal/mol

Physical Properties
Molecular Weight: 323.705 g/mol	logS: -5.24507	SlogP: 4.918	Reactive groups: 0

Topological Properties
Globularity: 0.0792397	Sterimol/B1: 2.097	Sterimol/B2: 4.03793	Sterimol/B3: 4.9473
Sterimol/B4: 7.01031	Sterimol/L: 13.3672

Surface and Volume Properties
Accessible surface: 496.384	Positive charged surface: 166.359	Negative charged surface: 330.025	Volume: 261.375
Hydrophobic surface: 336.042	Hydrophilic surface: 160.342

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.