MMsINC Database Search


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MMsINC code: MMs00335476

Type: Neutral
Formula: C₁₅H₁₈ClN₃O₂

SMILES:

Clc1ccccc1-c1nc(on1)CCCC(=O)NC(C)C

InChI:

InChI=1/C15H18ClN3O2/c1-10(2)17-13(20)8-5-9-14-18-15(19-21-14)11-6-3-4-7-12(11)16/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3782 kcal/mol

Physical Properties
Molecular Weight: 307.781 g/mol	logS: -4.86373	SlogP: 3.23727	Reactive groups: 0

Topological Properties
Globularity: 0.036718	Sterimol/B1: 2.6949	Sterimol/B2: 4.12443	Sterimol/B3: 4.17527
Sterimol/B4: 4.23807	Sterimol/L: 18.6265

Surface and Volume Properties
Accessible surface: 574.54	Positive charged surface: 346.21	Negative charged surface: 228.33	Volume: 287.25
Hydrophobic surface: 450.896	Hydrophilic surface: 123.644

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.