MMsINC Database Search


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MMsINC code: MMs01819457

Type: Neutral
Formula: C₂₀H₁₃ClN₂O

SMILES:

Clc1ccc(cc1)-c1nc(Oc2ccccc2)c2c(n1)cccc2

InChI:

InChI=1/C20H13ClN2O/c21-15-12-10-14(11-13-15)19-22-18-9-5-4-8-17(18)20(23-19)24-16-6-2-1-3-7-16/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.31 kcal/mol

Physical Properties
Molecular Weight: 332.79 g/mol	logS: -7.64834	SlogP: 5.7425	Reactive groups: 0

Topological Properties
Globularity: 0.070971	Sterimol/B1: 2.26972	Sterimol/B2: 3.51506	Sterimol/B3: 3.71172
Sterimol/B4: 10.589	Sterimol/L: 13.6617

Surface and Volume Properties
Accessible surface: 564.841	Positive charged surface: 273.881	Negative charged surface: 281.343	Volume: 311.375
Hydrophobic surface: 538.082	Hydrophilic surface: 26.759

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.