MMsINC Database Search


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MMsINC code: MMs00620547

Type: Neutral
Formula: C₁₃H₁₀Cl₂N₂O₂

SMILES:

Clc1ccccc1OCC(=O)Nc1ncc(Cl)cc1

InChI:

InChI=1/C13H10Cl2N2O2/c14-9-5-6-12(16-7-9)17-13(18)8-19-11-4-2-1-3-10(11)15/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)=70.5061 kcal/mol

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

Topological Properties
Globularity: 0.00357086	Sterimol/B1: 2.26876	Sterimol/B2: 2.48065	Sterimol/B3: 2.53765
Sterimol/B4: 6.33867	Sterimol/L: 17.4288

Surface and Volume Properties
Accessible surface: 511.825	Positive charged surface: 244.648	Negative charged surface: 267.176	Volume: 251.75
Hydrophobic surface: 445.221	Hydrophilic surface: 66.604

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.