MMsINC Database Search


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MMsINC code: MMs02701815

Type: Neutral
Formula: C₁₇H₁₃ClN₂O

SMILES:

Clc1ccc(OCCn2cc(c3c2cccc3)C#N)cc1

InChI:

InChI=1/C17H13ClN2O/c18-14-5-7-15(8-6-14)21-10-9-20-12-13(11-19)16-3-1-2-4-17(16)20/h1-8,12H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2142 kcal/mol

Physical Properties
Molecular Weight: 296.757 g/mol	logS: -4.49873	SlogP: 4.51178	Reactive groups: 0

Topological Properties
Globularity: 0.101623	Sterimol/B1: 2.97281	Sterimol/B2: 3.84764	Sterimol/B3: 4.05309
Sterimol/B4: 7.26232	Sterimol/L: 15.8087

Surface and Volume Properties
Accessible surface: 545.892	Positive charged surface: 262.777	Negative charged surface: 277.271	Volume: 280.5
Hydrophobic surface: 447.352	Hydrophilic surface: 98.54

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.