MMsINC Database Search


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MMsINC code: MMs02733019

Type: Neutral
Formula: C₁₇H₁₀ClF₃N₆

SMILES:

Clc1ccc(-n2ncc(-c3nnnn3-c3ccccc3)c2C(F)(F)F)cc1

InChI:

InChI=1/C17H10ClF3N6/c18-11-6-8-13(9-7-11)26-15(17(19,20)21)14(10-22-26)16-23-24-25-27(16)12-4-2-1-3-5-12/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4353 kcal/mol

Physical Properties
Molecular Weight: 390.756 g/mol	logS: -5.83666	SlogP: 4.4987	Reactive groups: 0

Topological Properties
Globularity: 0.0487998	Sterimol/B1: 2.47766	Sterimol/B2: 2.79515	Sterimol/B3: 4.01048
Sterimol/B4: 7.79461	Sterimol/L: 16.851

Surface and Volume Properties
Accessible surface: 559.748	Positive charged surface: 197.373	Negative charged surface: 329.937	Volume: 314.125
Hydrophobic surface: 433.89	Hydrophilic surface: 125.858

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.