MMsINC Database Search


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MMsINC code: MMs00616625

Type: Neutral
Formula: C₁₆H₁₃ClN₂O

SMILES:

Clc1ccc(cc1)-c1nc(on1)CCc1ccccc1

InChI:

InChI=1/C16H13ClN2O/c17-14-9-7-13(8-10-14)16-18-15(20-19-16)11-6-12-4-2-1-3-5-12/h1-5,7-10H,6,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6223 kcal/mol

Physical Properties
Molecular Weight: 284.746 g/mol	logS: -5.78242	SlogP: 4.17514	Reactive groups: 0

Topological Properties
Globularity: 0.0141663	Sterimol/B1: 2.70918	Sterimol/B2: 2.8037	Sterimol/B3: 3.57366
Sterimol/B4: 4.52818	Sterimol/L: 18.5207

Surface and Volume Properties
Accessible surface: 529.473	Positive charged surface: 255.438	Negative charged surface: 274.035	Volume: 266.75
Hydrophobic surface: 482.377	Hydrophilic surface: 47.096

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.