MMsINC Database Search


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MMsINC code: MMs01243701

Type: Neutral
Formula: C₉H₈Cl₂N₂O₃

SMILES:

Clc1cc(Cl)ccc1OCC(=O)NC(=O)N

InChI:

InChI=1/C9H8Cl2N2O3/c10-5-1-2-7(6(11)3-5)16-4-8(14)13-9(12)15/h1-3H,4H2,(H3,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3935 kcal/mol

Physical Properties
Molecular Weight: 263.08 g/mol	logS: -3.41093	SlogP: 1.5671	Reactive groups: 0

Topological Properties
Globularity: 0.00525825	Sterimol/B1: 2.37454	Sterimol/B2: 2.37557	Sterimol/B3: 2.54341
Sterimol/B4: 6.46185	Sterimol/L: 15.601

Surface and Volume Properties
Accessible surface: 445.876	Positive charged surface: 201.786	Negative charged surface: 244.09	Volume: 208.5
Hydrophobic surface: 276.65	Hydrophilic surface: 169.226

Pharmacophoric Properties
Hydrogen bond donors: 2	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.