MMsINC Database Search


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MMsINC code: MMs02814516

Type: Neutral
Formula: C₁₂H₁₃ClN₂O

SMILES:

Clc1ccc(cc1)Cn1c(cnc1C)CO

InChI:

InChI=1/C12H13ClN2O/c1-9-14-6-12(8-16)15(9)7-10-2-4-11(13)5-3-10/h2-6,16H,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6697 kcal/mol

Physical Properties
Molecular Weight: 236.702 g/mol	logS: -2.30153	SlogP: 2.91832	Reactive groups: 0

Topological Properties
Globularity: 0.143306	Sterimol/B1: 2.34139	Sterimol/B2: 3.2893	Sterimol/B3: 3.58627
Sterimol/B4: 7.62646	Sterimol/L: 12.0684

Surface and Volume Properties
Accessible surface: 435.387	Positive charged surface: 252.014	Negative charged surface: 183.373	Volume: 223.625
Hydrophobic surface: 346.187	Hydrophilic surface: 89.2

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