MMsINC Database Search


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MMsINC code: MMs02819908

Type: Neutral
Formula: C₁₁H₈ClF₃N₄

SMILES:

Clc1ccc(cc1)-c1c(nc(nc1N)N)C(F)(F)F

InChI:

InChI=1/C11H8ClF3N4/c12-6-3-1-5(2-4-6)7-8(11(13,14)15)18-10(17)19-9(7)16/h1-4H,(H4,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.663 kcal/mol

Physical Properties
Molecular Weight: 288.66 g/mol	logS: -5.01264	SlogP: 3.2917	Reactive groups: 0

Topological Properties
Globularity: 0.102509	Sterimol/B1: 2.23654	Sterimol/B2: 3.79755	Sterimol/B3: 4.1829
Sterimol/B4: 5.46517	Sterimol/L: 14.0464

Surface and Volume Properties
Accessible surface: 440.867	Positive charged surface: 207.412	Negative charged surface: 232.613	Volume: 221
Hydrophobic surface: 190.257	Hydrophilic surface: 250.61

Pharmacophoric Properties
Hydrogen bond donors: 2	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.