MMsINC Database Search


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MMsINC code: MMs00140294

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₂

SMILES:

Clc1ncccc1NC(=O)C(Oc1ccccc1)CC

InChI:

InChI=1/C15H15ClN2O2/c1-2-13(20-11-7-4-3-5-8-11)15(19)18-12-9-6-10-17-14(12)16/h3-10,13H,2H2,1H3,(H,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.105 kcal/mol

Physical Properties
Molecular Weight: 290.75 g/mol	logS: -3.74808	SlogP: 3.5311	Reactive groups: 0

Topological Properties
Globularity: 0.0988836	Sterimol/B1: 2.19422	Sterimol/B2: 2.32381	Sterimol/B3: 5.93294
Sterimol/B4: 5.95685	Sterimol/L: 16.0281

Surface and Volume Properties
Accessible surface: 516.558	Positive charged surface: 281.912	Negative charged surface: 234.646	Volume: 269.5
Hydrophobic surface: 438.221	Hydrophilic surface: 78.337

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.