MMsINC Database Search


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MMsINC code: MMs02688352

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₂

SMILES:

Clc1cc(C)c(OC(C(=O)Nc2cccnc2)C)cc1

InChI:

InChI=1/C15H15ClN2O2/c1-10-8-12(16)5-6-14(10)20-11(2)15(19)18-13-4-3-7-17-9-13/h3-9,11H,1-2H3,(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2512 kcal/mol

Physical Properties
Molecular Weight: 290.75 g/mol	logS: -3.39552	SlogP: 3.44942	Reactive groups: 0

Topological Properties
Globularity: 0.0550769	Sterimol/B1: 2.19733	Sterimol/B2: 2.83914	Sterimol/B3: 4.36976
Sterimol/B4: 6.47128	Sterimol/L: 17.1771

Surface and Volume Properties
Accessible surface: 528.914	Positive charged surface: 307.422	Negative charged surface: 221.492	Volume: 269.625
Hydrophobic surface: 458.495	Hydrophilic surface: 70.419

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.