MMsINC Database Search


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MMsINC code: MMs00783471

Type: Neutral
Formula: C₁₃H₁₀ClFN₂O₂

SMILES:

Clc1cc(OCC(=O)Nc2ncccc2)ccc1F

InChI:

InChI=1/C13H10ClFN2O2/c14-10-7-9(4-5-11(10)15)19-8-13(18)17-12-3-1-2-6-16-12/h1-7H,8H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7439 kcal/mol

Physical Properties
Molecular Weight: 280.686 g/mol	logS: -3.51408	SlogP: 2.8916	Reactive groups: 0

Topological Properties
Globularity: 0.00356746	Sterimol/B1: 2.2211	Sterimol/B2: 2.52818	Sterimol/B3: 4.11142
Sterimol/B4: 4.77367	Sterimol/L: 16.5514

Surface and Volume Properties
Accessible surface: 492.227	Positive charged surface: 255.78	Negative charged surface: 236.448	Volume: 239.375
Hydrophobic surface: 421.306	Hydrophilic surface: 70.921

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.