MMsINC Database Search


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MMsINC code: MMs02109249

Type: Neutral
Formula: C₁₂H₈ClF₃N₆

SMILES:

Clc1ccc(-n2nnnc2-c2cn(nc2C(F)(F)F)C)cc1

InChI:

InChI=1/C12H8ClF3N6/c1-21-6-9(10(18-21)12(14,15)16)11-17-19-20-22(11)8-4-2-7(13)3-5-8/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0095 kcal/mol

Physical Properties
Molecular Weight: 328.685 g/mol	logS: -4.0128	SlogP: 3.4057	Reactive groups: 0

Topological Properties
Globularity: 0.17023	Sterimol/B1: 2.03172	Sterimol/B2: 2.44471	Sterimol/B3: 4.47201
Sterimol/B4: 8.67217	Sterimol/L: 12.5179

Surface and Volume Properties
Accessible surface: 489.31	Positive charged surface: 178.887	Negative charged surface: 278.389	Volume: 252.25
Hydrophobic surface: 330.008	Hydrophilic surface: 159.302

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.