MMsINC Database Search


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MMsINC code: MMs02096116

Type: Neutral
Formula: C₁₆H₁₀Cl₂F₂N₄O

SMILES:

Clc1ccc(Cl)cc1-n1nc(nc1C)C(=O)Nc1cc(F)c(F)cc1

InChI:

InChI=1/C16H10Cl2F2N4O/c1-8-21-15(16(25)22-10-3-5-12(19)13(20)7-10)23-24(8)14-6-9(17)2-4-11(14)18/h2-7H,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.637 kcal/mol

Physical Properties
Molecular Weight: 383.185 g/mol	logS: -5.55389	SlogP: 4.41302	Reactive groups: 0

Topological Properties
Globularity: 0.0268409	Sterimol/B1: 2.15483	Sterimol/B2: 2.45087	Sterimol/B3: 4.79934
Sterimol/B4: 7.0293	Sterimol/L: 17.9813

Surface and Volume Properties
Accessible surface: 587.459	Positive charged surface: 233.423	Negative charged surface: 354.036	Volume: 305.25
Hydrophobic surface: 511.808	Hydrophilic surface: 75.651

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.