MMsINC Database Search


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MMsINC code: MMs00593022

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₂

SMILES:

Clc1cc2nc(oc2cc1)-c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C16H13ClN2O2/c1-2-15(20)18-12-6-3-10(4-7-12)16-19-13-9-11(17)5-8-14(13)21-16/h3-9H,2H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.988 kcal/mol

Physical Properties
Molecular Weight: 300.745 g/mol	logS: -5.84606	SlogP: 4.4967	Reactive groups: 0

Topological Properties
Globularity: 0.00986366	Sterimol/B1: 2.54867	Sterimol/B2: 3.05236	Sterimol/B3: 3.15887
Sterimol/B4: 5.41786	Sterimol/L: 18.9293

Surface and Volume Properties
Accessible surface: 548.091	Positive charged surface: 300.33	Negative charged surface: 247.761	Volume: 271.125
Hydrophobic surface: 443.82	Hydrophilic surface: 104.271

Pharmacophoric Properties
Hydrogen bond donors: 1	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.