MMsINC Database Search


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MMsINC code: MMs02082791

Type: Neutral
Formula: C₁₃H₁₀ClFN₂O₃

SMILES:

Clc1cc(NC(=O)C(=O)NCc2occc2)ccc1F

InChI:

InChI=1/C13H10ClFN2O3/c14-10-6-8(3-4-11(10)15)17-13(19)12(18)16-7-9-2-1-5-20-9/h1-6H,7H2,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5136 kcal/mol

Physical Properties
Molecular Weight: 296.685 g/mol	logS: -4.30828	SlogP: 2.5934	Reactive groups: 0

Topological Properties
Globularity: 0.0350937	Sterimol/B1: 2.6286	Sterimol/B2: 3.36041	Sterimol/B3: 3.76049
Sterimol/B4: 4.9003	Sterimol/L: 16.6992

Surface and Volume Properties
Accessible surface: 511.58	Positive charged surface: 227.974	Negative charged surface: 283.606	Volume: 246.25
Hydrophobic surface: 395.101	Hydrophilic surface: 116.479

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.