MMsINC Database Search


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MMsINC code: MMs00783629

Type: Neutral
Formula: C₁₄H₁₂ClFN₂O₂

SMILES:

Clc1cc(OCC(=O)NCc2cccnc2)ccc1F

InChI:

InChI=1/C14H12ClFN2O2/c15-12-6-11(3-4-13(12)16)20-9-14(19)18-8-10-2-1-5-17-7-10/h1-7H,8-9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.159 kcal/mol

Physical Properties
Molecular Weight: 294.713 g/mol	logS: -3.14686	SlogP: 2.8357	Reactive groups: 0

Topological Properties
Globularity: 0.0374298	Sterimol/B1: 2.58125	Sterimol/B2: 4.50085	Sterimol/B3: 4.64641
Sterimol/B4: 4.87345	Sterimol/L: 16.9719

Surface and Volume Properties
Accessible surface: 524.257	Positive charged surface: 291.892	Negative charged surface: 232.365	Volume: 257
Hydrophobic surface: 444.703	Hydrophilic surface: 79.554

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.