MMsINC Database Search


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MMsINC code: MMs03455287

Type: Neutral
Formula: C₁₀H₉ClN₂O₂

SMILES:

Clc1cc(ccc1)C=C(C(=O)N)C(=O)N

InChI:

InChI=1/C10H9ClN2O2/c11-7-3-1-2-6(4-7)5-8(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)=35.3095 kcal/mol

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

Topological Properties
Globularity: 0.107774	Sterimol/B1: 2.95205	Sterimol/B2: 3.03712	Sterimol/B3: 3.79385
Sterimol/B4: 5.626	Sterimol/L: 12.1565

Surface and Volume Properties
Accessible surface: 406.381	Positive charged surface: 197.68	Negative charged surface: 208.702	Volume: 193.5
Hydrophobic surface: 223.468	Hydrophilic surface: 182.913

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.