MMsINC Database Search


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MMsINC code: MMs00128249

Type: Neutral
Formula: C₁₉H₁₃ClN₂O₂

SMILES:

Clc1ccc(NC(=O)c2cc3c4c([nH]c3cc2O)cccc4)cc1

InChI:

InChI=1/C19H13ClN2O2/c20-11-5-7-12(8-6-11)21-19(24)15-9-14-13-3-1-2-4-16(13)22-17(14)10-18(15)23/h1-10,22-23H,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1705 kcal/mol

Physical Properties
Molecular Weight: 336.778 g/mol	logS: -5.86379	SlogP: 4.9324	Reactive groups: 0

Topological Properties
Globularity: 0.011454	Sterimol/B1: 2.55651	Sterimol/B2: 2.5609	Sterimol/B3: 2.84479
Sterimol/B4: 7.86789	Sterimol/L: 18.2143

Surface and Volume Properties
Accessible surface: 566.901	Positive charged surface: 265.13	Negative charged surface: 290.413	Volume: 302
Hydrophobic surface: 471.02	Hydrophilic surface: 95.881

Pharmacophoric Properties
Hydrogen bond donors: 3	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.