MMsINC Database Search


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MMsINC code: MMs01225478

Type: Neutral
Formula: C₁₀H₆Cl₂N₂O

SMILES:

Clc1cccc(Cl)c1\C=C(/C(=O)N)\C#N

InChI:

InChI=1/C10H6Cl2N2O/c11-8-2-1-3-9(12)7(8)4-6(5-13)10(14)15/h1-4H,(H2,14,15)/b6-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5848 kcal/mol

Physical Properties
Molecular Weight: 241.077 g/mol	logS: -3.99836	SlogP: 2.38568	Reactive groups: 1

Topological Properties
Globularity: 0.139921	Sterimol/B1: 3.07886	Sterimol/B2: 3.1077	Sterimol/B3: 4.03459
Sterimol/B4: 5.40207	Sterimol/L: 11.6368

Surface and Volume Properties
Accessible surface: 399.699	Positive charged surface: 165.866	Negative charged surface: 233.833	Volume: 199
Hydrophobic surface: 250.363	Hydrophilic surface: 149.336

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.