MMsINC Database Search


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MMsINC code: MMs01675806

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₂

SMILES:

Clc1cc2nc([nH]c2cc1)COc1ccc(cc1OC)C

InChI:

InChI=1/C16H15ClN2O2/c1-10-3-6-14(15(7-10)20-2)21-9-16-18-12-5-4-11(17)8-13(12)19-16/h3-8H,9H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8962 kcal/mol

Physical Properties
Molecular Weight: 302.761 g/mol	logS: -4.71327	SlogP: 4.37872	Reactive groups: 0

Topological Properties
Globularity: 0.00732149	Sterimol/B1: 2.37664	Sterimol/B2: 2.51219	Sterimol/B3: 3.32261
Sterimol/B4: 6.53607	Sterimol/L: 18.0487

Surface and Volume Properties
Accessible surface: 556.796	Positive charged surface: 330.408	Negative charged surface: 226.388	Volume: 281
Hydrophobic surface: 500.248	Hydrophilic surface: 56.548

Pharmacophoric Properties
Hydrogen bond donors: 2	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.