MMsINC Database Search


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MMsINC code: MMs03003466

Type: Neutral
Formula: C₁₀H₉ClN₂O₂

SMILES:

Clc1ccccc1C=C(C(=O)N)C(=O)N

InChI:

InChI=1/C10H9ClN2O2/c11-8-4-2-1-3-6(8)5-7(9(12)14)10(13)15/h1-5H,(H2,12,14)(H2,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5366 kcal/mol

Physical Properties
Molecular Weight: 224.647 g/mol	logS: -3.16526	SlogP: 0.694	Reactive groups: 1

Topological Properties
Globularity: 0.109994	Sterimol/B1: 2.14939	Sterimol/B2: 2.55497	Sterimol/B3: 4.25933
Sterimol/B4: 6.14484	Sterimol/L: 12.1276

Surface and Volume Properties
Accessible surface: 400.684	Positive charged surface: 197.074	Negative charged surface: 203.61	Volume: 193
Hydrophobic surface: 216.899	Hydrophilic surface: 183.785

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.