MMsINC Database Search


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MMsINC code: MMs00835608

Type: Neutral
Formula: C₁₃H₁₁ClN₂O₂

SMILES:

Clc1ccc(OCC(=O)Nc2ncccc2)cc1

InChI:

InChI=1/C13H11ClN2O2/c14-10-4-6-11(7-5-10)18-9-13(17)16-12-3-1-2-8-15-12/h1-8H,9H2,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4098 kcal/mol

Physical Properties
Molecular Weight: 262.696 g/mol	logS: -3.2191	SlogP: 2.7525	Reactive groups: 0

Topological Properties
Globularity: 0.00354695	Sterimol/B1: 2.22052	Sterimol/B2: 2.52875	Sterimol/B3: 3.02758
Sterimol/B4: 4.76882	Sterimol/L: 17.4637

Surface and Volume Properties
Accessible surface: 489.084	Positive charged surface: 263.757	Negative charged surface: 225.327	Volume: 235.5
Hydrophobic surface: 418.162	Hydrophilic surface: 70.922

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.