MMsINC Database Search


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MMsINC code: MMs02903260

Type: Neutral
Formula: C₁₇H₁₀ClF₃N₆

SMILES:

Clc1ccc(-n2nnnc2-c2cnn(c2C(F)(F)F)-c2ccccc2)cc1

InChI:

InChI=1/C17H10ClF3N6/c18-11-6-8-13(9-7-11)27-16(23-24-25-27)14-10-22-26(15(14)17(19,20)21)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)=98.4063 kcal/mol

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

Topological Properties
Globularity: 0.0490178	Sterimol/B1: 3.13539	Sterimol/B2: 3.68546	Sterimol/B3: 4.74698
Sterimol/B4: 6.64048	Sterimol/L: 15.6662

Surface and Volume Properties
Accessible surface: 568.363	Positive charged surface: 198.996	Negative charged surface: 336.928	Volume: 311.375
Hydrophobic surface: 441.754	Hydrophilic surface: 126.609

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.