MMsINC Database Search


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MMsINC code: MMs00792729

Type: Neutral
Formula: C₁₁H₁₁ClN₂O

SMILES:

Clc1ccc(cc1)-c1nc(on1)CCC

InChI:

InChI=1/C11H11ClN2O/c1-2-3-10-13-11(14-15-10)8-4-6-9(12)7-5-8/h4-7H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3366 kcal/mol

Physical Properties
Molecular Weight: 222.675 g/mol	logS: -4.79548	SlogP: 3.34247	Reactive groups: 0

Topological Properties
Globularity: 0.0299521	Sterimol/B1: 2.44065	Sterimol/B2: 3.21554	Sterimol/B3: 3.48311
Sterimol/B4: 4.35084	Sterimol/L: 15.4387

Surface and Volume Properties
Accessible surface: 441.896	Positive charged surface: 230.36	Negative charged surface: 211.536	Volume: 205.25
Hydrophobic surface: 370.152	Hydrophilic surface: 71.744

Pharmacophoric Properties
Hydrogen bond donors: 0	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.