MMsINC Database Search


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MMsINC code: MMs01322093

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₂O

SMILES:

Clc1cc(cc(Cl)c1)C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H14Cl2N2O/c18-13-7-12(8-14(19)9-13)17(22)20-6-5-11-10-21-16-4-2-1-3-15(11)16/h1-4,7-10,21H,5-6H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9121 kcal/mol

Physical Properties
Molecular Weight: 333.218 g/mol	logS: -5.11886	SlogP: 4.44717	Reactive groups: 0

Topological Properties
Globularity: 0.0658899	Sterimol/B1: 2.51197	Sterimol/B2: 4.31572	Sterimol/B3: 4.5932
Sterimol/B4: 6.7193	Sterimol/L: 17.3346

Surface and Volume Properties
Accessible surface: 575.826	Positive charged surface: 255.013	Negative charged surface: 316.093	Volume: 299.375
Hydrophobic surface: 484.962	Hydrophilic surface: 90.864

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.