MMsINC Database Search


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MMsINC code: MMs02702261

Type: Neutral
Formula: C₁₃H₉ClN₂O₃

SMILES:

Clc1ccc(nc1)NC(=O)c1cc2OCOc2cc1

InChI:

InChI=1/C13H9ClN2O3/c14-9-2-4-12(15-6-9)16-13(17)8-1-3-10-11(5-8)19-7-18-10/h1-6H,7H2,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9568 kcal/mol

Physical Properties
Molecular Weight: 276.679 g/mol	logS: -3.09738	SlogP: 2.716	Reactive groups: 0

Topological Properties
Globularity: 0.00454109	Sterimol/B1: 2.24027	Sterimol/B2: 2.7106	Sterimol/B3: 2.87343
Sterimol/B4: 5.2954	Sterimol/L: 16.9651

Surface and Volume Properties
Accessible surface: 467.384	Positive charged surface: 257.423	Negative charged surface: 209.962	Volume: 233.25
Hydrophobic surface: 360.224	Hydrophilic surface: 107.16

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.