MMsINC Database Search


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MMsINC code: MMs00587494

Type: Neutral
Formula: C₁₃H₁₀ClFN₂O

SMILES:

Clc1cc(NC(=O)Nc2ccc(F)cc2)ccc1

InChI:

InChI=1/C13H10ClFN2O/c14-9-2-1-3-12(8-9)17-13(18)16-11-6-4-10(15)5-7-11/h1-8H,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1879 kcal/mol

Physical Properties
Molecular Weight: 264.687 g/mol	logS: -4.28132	SlogP: 4.1231	Reactive groups: 0

Topological Properties
Globularity: 0.0373905	Sterimol/B1: 2.37462	Sterimol/B2: 3.15401	Sterimol/B3: 3.89194
Sterimol/B4: 5.46821	Sterimol/L: 14.6471

Surface and Volume Properties
Accessible surface: 468.939	Positive charged surface: 220.112	Negative charged surface: 248.828	Volume: 230
Hydrophobic surface: 410.078	Hydrophilic surface: 58.861

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.