MMsINC Database Search


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MMsINC code: MMs02099700

Type: Neutral
Formula: C₁₇H₁₂ClF₃N₄

SMILES:

Clc1ccccc1CNc1nc(nc(c1)C(F)(F)F)-c1ncccc1

InChI:

InChI=1/C17H12ClF3N4/c18-12-6-2-1-5-11(12)10-23-15-9-14(17(19,20)21)24-16(25-15)13-7-3-4-8-22-13/h1-9H,10H2,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8072 kcal/mol

Physical Properties
Molecular Weight: 364.758 g/mol	logS: -5.50344	SlogP: 5.4008	Reactive groups: 0

Topological Properties
Globularity: 0.0500436	Sterimol/B1: 2.40953	Sterimol/B2: 4.61645	Sterimol/B3: 5.89486
Sterimol/B4: 6.85421	Sterimol/L: 16.7402

Surface and Volume Properties
Accessible surface: 587.49	Positive charged surface: 270.3	Negative charged surface: 317.19	Volume: 302.875
Hydrophobic surface: 412.423	Hydrophilic surface: 175.067

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.