MMsINC Database Search


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MMsINC code: MMs00111474

Type: Neutral
Formula: C₁₃H₁₀Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1OCC(=O)Nc1ncccc1

InChI:

InChI=1/C13H10Cl2N2O2/c14-9-4-5-11(10(15)7-9)19-8-13(18)17-12-3-1-2-6-16-12/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)=64.0415 kcal/mol

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

Topological Properties
Globularity: 0.00355619	Sterimol/B1: 2.21937	Sterimol/B2: 2.52991	Sterimol/B3: 3.0335
Sterimol/B4: 5.82356	Sterimol/L: 17.4586

Surface and Volume Properties
Accessible surface: 509.296	Positive charged surface: 244.058	Negative charged surface: 265.238	Volume: 252.125
Hydrophobic surface: 443.887	Hydrophilic surface: 65.409

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.