MMsINC Database Search


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MMsINC code: MMs00083848

Type: Neutral
Formula: C₁₃H₁₀Cl₂N₂O₂

SMILES:

Clc1ccc(OCC(=O)Nc2ncc(Cl)cc2)cc1

InChI:

InChI=1/C13H10Cl2N2O2/c14-9-1-4-11(5-2-9)19-8-13(18)17-12-6-3-10(15)7-16-12/h1-7H,8H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1957 kcal/mol

Physical Properties
Molecular Weight: 297.141 g/mol	logS: -3.95339	SlogP: 3.4059	Reactive groups: 0

Topological Properties
Globularity: 0.00350595	Sterimol/B1: 2.31111	Sterimol/B2: 2.43835	Sterimol/B3: 2.56856
Sterimol/B4: 5.22501	Sterimol/L: 18.6396

Surface and Volume Properties
Accessible surface: 508.403	Positive charged surface: 238.222	Negative charged surface: 270.181	Volume: 249.5
Hydrophobic surface: 440.105	Hydrophilic surface: 68.298

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.