MMsINC Database Search


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MMsINC code: MMs03345132

Type: Neutral
Formula: C₁₆H₁₂ClFN₂O₂

SMILES:

Clc1cccc(F)c1\C=C\C(=O)Nc1ccccc1C(=O)N

InChI:

InChI=1/C16H12ClFN2O2/c17-12-5-3-6-13(18)10(12)8-9-15(21)20-14-7-2-1-4-11(14)16(19)22/h1-9H,(H2,19,22)(H,20,21)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2345 kcal/mol

Physical Properties
Molecular Weight: 318.735 g/mol	logS: -5.14208	SlogP: 3.2299	Reactive groups: 0

Topological Properties
Globularity: 0.0120699	Sterimol/B1: 2.70246	Sterimol/B2: 3.18536	Sterimol/B3: 3.40202
Sterimol/B4: 6.44556	Sterimol/L: 16.2392

Surface and Volume Properties
Accessible surface: 533.542	Positive charged surface: 264.461	Negative charged surface: 269.081	Volume: 277
Hydrophobic surface: 404.423	Hydrophilic surface: 129.119

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.