MMsINC Database Search


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MMsINC code: MMs00422675

Type: Neutral
Formula: C₂₀H₁₇ClF₂N₆

SMILES:

Clc1ccccc1Cn1nnc2c1nc(nc2Nc1ccc(F)cc1F)CCC

InChI:

InChI=1/C20H17ClF2N6/c1-2-5-17-25-19(24-16-9-8-13(22)10-15(16)23)18-20(26-17)29(28-27-18)11-12-6-3-4-7-14(12)21/h3-4,6-10H,2,5,11H2,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.437 kcal/mol

Physical Properties
Molecular Weight: 414.847 g/mol	logS: -6.45104	SlogP: 5.16367	Reactive groups: 0

Topological Properties
Globularity: 0.0873647	Sterimol/B1: 1.97555	Sterimol/B2: 3.84525	Sterimol/B3: 4.04288
Sterimol/B4: 9.47426	Sterimol/L: 17.1786

Surface and Volume Properties
Accessible surface: 624.953	Positive charged surface: 337.813	Negative charged surface: 287.14	Volume: 358.25
Hydrophobic surface: 506.568	Hydrophilic surface: 118.385

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

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Ions/Tautomers related molecules: no related molecules available.