MMsINC Database Search


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MMsINC code: MMs03455168

Type: Neutral
Formula: C₁₀H₈Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1C=C(C(=O)N)C(=O)N

InChI:

InChI=1/C10H8Cl2N2O2/c11-6-2-1-5(8(12)4-6)3-7(9(13)15)10(14)16/h1-4H,(H2,13,15)(H2,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0194 kcal/mol

Physical Properties
Molecular Weight: 259.092 g/mol	logS: -3.89955	SlogP: 1.3474	Reactive groups: 1

Topological Properties
Globularity: 0.106357	Sterimol/B1: 2.15016	Sterimol/B2: 2.61108	Sterimol/B3: 4.26047
Sterimol/B4: 6.13539	Sterimol/L: 13.3139

Surface and Volume Properties
Accessible surface: 431.507	Positive charged surface: 179.198	Negative charged surface: 252.309	Volume: 209.375
Hydrophobic surface: 247.133	Hydrophilic surface: 184.374

Pharmacophoric Properties
Hydrogen bond donors: 2	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.