MMsINC Database Search


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MMsINC code: MMs00043712

Type: Neutral
Formula: C₁₀H₅Cl₂F₃N₄

SMILES:

Clc1nc(nc(Cl)n1)Nc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C10H5Cl2F3N4/c11-7-17-8(12)19-9(18-7)16-6-3-1-2-5(4-6)10(13,14)15/h1-4H,(H,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.556263 kcal/mol

Physical Properties
Molecular Weight: 309.078 g/mol	logS: -6.40087	SlogP: 4.2523	Reactive groups: 0

Topological Properties
Globularity: 0.0503859	Sterimol/B1: 2.18991	Sterimol/B2: 2.97526	Sterimol/B3: 4.14905
Sterimol/B4: 5.49905	Sterimol/L: 14.3079

Surface and Volume Properties
Accessible surface: 465.4	Positive charged surface: 128.164	Negative charged surface: 337.236	Volume: 222.125
Hydrophobic surface: 272.805	Hydrophilic surface: 192.595

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.