MMsINC Database Search


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MMsINC code: MMs01626901

Type: Neutral
Formula: C₁₇H₁₇ClF₃N₃O

SMILES:

Clc1cc(cnc1N\N=C\c1ccc(OCCCC)cc1)C(F)(F)F

InChI:

InChI=1/C17H17ClF3N3O/c1-2-3-8-25-14-6-4-12(5-7-14)10-23-24-16-15(18)9-13(11-22-16)17(19,20)21/h4-7,9-11H,2-3,8H2,1H3,(H,22,24)/b23-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4379 kcal/mol

Physical Properties
Molecular Weight: 371.79 g/mol	logS: -4.94545	SlogP: 5.6902	Reactive groups: 0

Topological Properties
Globularity: 0.00760264	Sterimol/B1: 2.37624	Sterimol/B2: 2.81438	Sterimol/B3: 3.43652
Sterimol/B4: 7.40515	Sterimol/L: 19.8612

Surface and Volume Properties
Accessible surface: 640.093	Positive charged surface: 338.236	Negative charged surface: 301.857	Volume: 323.75
Hydrophobic surface: 451.853	Hydrophilic surface: 188.24

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.